8G7G

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4JH6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298	Protein solution (10 mg/mL FosB in 20 mM HEPES buffer, pH 7.5 and 5 mM inhibitor) and reservoir solution (50 mM Mg formate and 16% (w/v) PEG 3350) were mixed in a Hampton Research VDX plate with a 1:1 ratio of each solution. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen.

Crystal Properties
Matthews coefficient	Solvent content
2.28	45.95

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS EIGER X 16M		2015-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	2.23	50	99.7	0.144	0.154	0.055	0.986	4.2	7.8		15452

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.23	2.27	98.5		0.552	0.6	0.226	0.845		6.6

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	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	4JH6	2.23	47.185	15405	756	99.048	0.181	0.1773	0.2461	RANDOM	22.768

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]
-0.003			0.004		-0.001

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	17.163
r_dihedral_angle_3_deg	14.2
r_dihedral_angle_1_deg	7.591
r_lrange_it	5.193
r_lrange_other	5.178
r_scangle_it	3.618
r_scangle_other	3.617
r_mcangle_it	2.373
r_mcangle_other	2.372
r_scbond_it	2.201

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	17.163
r_dihedral_angle_3_deg	14.2
r_dihedral_angle_1_deg	7.591
r_lrange_it	5.193
r_lrange_other	5.178
r_scangle_it	3.618
r_scangle_other	3.617
r_mcangle_it	2.373
r_mcangle_other	2.372
r_scbond_it	2.201
r_scbond_other	2.189
r_mcbond_it	1.534
r_mcbond_other	1.534
r_angle_refined_deg	1.514
r_dihedral_angle_2_deg	1.126
r_angle_other_deg	0.813
r_symmetry_nbd_other	0.209
r_nbd_refined	0.195
r_nbd_other	0.184
r_nbtor_refined	0.17
r_xyhbond_nbd_refined	0.161
r_symmetry_xyhbond_nbd_refined	0.141
r_metal_ion_refined	0.087
r_symmetry_nbd_refined	0.085
r_symmetry_xyhbond_nbd_other	0.076
r_symmetry_nbtor_other	0.075
r_chiral_restr	0.07
r_bond_refined_d	0.014
r_gen_planes_other	0.007
r_gen_planes_refined	0.006
r_bond_other_d	0.001