6Y65

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4FMG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Na nitrate, Na phosphate dibasic, ammonium sulfate, MES, imidazole, PEG 8000, ethylene glycol

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.48

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	PIXEL	DECTRIS PILATUS 2M-F		2017-01-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1.00	SLS	X06DA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	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	1.45	45.97	95.36	0.068	0.999	14.26	3.6		487522			12.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.45	1.502			0.702	0.797	2.16

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	4FMG	1.45	45.97	487470	4875	95.379	0.149	0.1484	0.1703	13.236

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]
0.648	-0.208	-0.707	0.117	-0.675	-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.995
r_dihedral_angle_4_deg	19.136
r_dihedral_angle_3_deg	10.905
r_dihedral_angle_1_deg	7.581
r_lrange_it	4.578
r_lrange_other	4.578
r_scangle_it	1.847
r_scangle_other	1.847
r_angle_refined_deg	1.513
r_angle_other_deg	1.421

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.995
r_dihedral_angle_4_deg	19.136
r_dihedral_angle_3_deg	10.905
r_dihedral_angle_1_deg	7.581
r_lrange_it	4.578
r_lrange_other	4.578
r_scangle_it	1.847
r_scangle_other	1.847
r_angle_refined_deg	1.513
r_angle_other_deg	1.421
r_mcangle_it	1.402
r_mcangle_other	1.402
r_scbond_it	1.217
r_scbond_other	1.217
r_mcbond_it	0.862
r_mcbond_other	0.861
r_symmetry_nbd_refined	0.306
r_nbd_other	0.208
r_nbd_refined	0.195
r_symmetry_nbd_other	0.184
r_nbtor_refined	0.163
r_xyhbond_nbd_refined	0.155
r_symmetry_xyhbond_nbd_other	0.148
r_symmetry_xyhbond_nbd_refined	0.119
r_symmetry_nbtor_other	0.083
r_chiral_restr	0.078
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002