Experiment: 3SX0

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3QOW	3qow, nearly isomorphous structure, coordinates used without transformation

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4.6	291	1.5 M ammonium sulfate, 0.1 M sodium acetate, 0.0015 M ligand, pH 4.6, vapor diffusion, temperature 291K, VAPOR DIFFUSION

Crystal Properties
Matthews coefficient	Solvent content
3.58	65.69

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 152.917	α = 90
b = 152.917	β = 90
c = 50.964	γ = 120

Symmetry
Space Group	P 65

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2011-06-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0332	APS	23-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.28	50	100	0.074	11.6	6.1		31477

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.28	2.36	100		0.822		5.8	3097

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	3qow, nearly isomorphous structure, coordinates used without transformation	2.28	42.633	31334	1512	99.818	0.21	0.2095	0.2281	taken from pdb entry 3qow	43.339

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.257	-0.628		-1.257		1.885

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.081
r_dihedral_angle_4_deg	14.274
r_dihedral_angle_3_deg	13.763
r_dihedral_angle_1_deg	5.439
r_scangle_it	3.023
r_scbond_it	1.842
r_angle_refined_deg	1.343
r_mcangle_it	1.263
r_angle_other_deg	0.867
r_mcbond_it	0.671

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.081
r_dihedral_angle_4_deg	14.274
r_dihedral_angle_3_deg	13.763
r_dihedral_angle_1_deg	5.439
r_scangle_it	3.023
r_scbond_it	1.842
r_angle_refined_deg	1.343
r_mcangle_it	1.263
r_angle_other_deg	0.867
r_mcbond_it	0.671
r_mcbond_other	0.134
r_chiral_restr	0.08
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2545
Nucleic Acid Atoms
Solvent Atoms	34
Heterogen Atoms	52

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.