3BHY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1YRP	PDB entry 1YRP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.1M SPG (sucrose-phosphate-glutamate buffer) pH 6.0, 30% PEG 1000, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
1.91	35.46

Symmetry
Space Group	P 1 21 1

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 225 mm CCD		2007-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.97926	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.24	50	99.5	0.079	0.079	14.7	3.7	68642	68318

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.24	1.28	100		0.707	0.707	2.04	3.6	6829

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1YRP	1.24	45.36	68317	68317	3453	99.53	0.146	0.146	0.143	0.187	RANDOM	15.982

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]
0.34		-0.06	-0.42		0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.863
r_sphericity_free	19.814
r_dihedral_angle_4_deg	19.334
r_dihedral_angle_3_deg	12.942
r_scangle_it	10.898
r_scbond_it	8.964
r_sphericity_bonded	8.856
r_mcangle_it	6.382
r_dihedral_angle_1_deg	5.657
r_mcbond_it	5.528

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.863
r_sphericity_free	19.814
r_dihedral_angle_4_deg	19.334
r_dihedral_angle_3_deg	12.942
r_scangle_it	10.898
r_scbond_it	8.964
r_sphericity_bonded	8.856
r_mcangle_it	6.382
r_dihedral_angle_1_deg	5.657
r_mcbond_it	5.528
r_rigid_bond_restr	4.887
r_mcbond_other	3.402
r_angle_other_deg	1.996
r_angle_refined_deg	1.703
r_nbd_refined	0.249
r_symmetry_vdw_other	0.219
r_nbd_other	0.192
r_nbtor_refined	0.184
r_symmetry_hbond_refined	0.173
r_xyhbond_nbd_refined	0.157
r_symmetry_vdw_refined	0.135
r_chiral_restr	0.128
r_nbtor_other	0.095
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2109
Nucleic Acid Atoms
Solvent Atoms	301
Heterogen Atoms	26