8B5I

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		in hosue

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		295	30% PEG 300, 0.1M MES buffer pH6.5

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.05

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	199	CCD	RIGAKU SATURN A200		2015-02-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E SUPERBRIGHT	1.54178

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.6	31.992	96.9	0.018	0.998	35.7	2.9		15915

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.69	83.3		0.075	0.801	9.6	1.8

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	in hosue	1.604	31.992	15820	761	96.205	0.148	0.1465	0.1788	16.309

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]
-0.112			0.187		-0.075

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.201
r_dihedral_angle_4_deg	20.021
r_dihedral_angle_3_deg	10.615
r_lrange_it	5.244
r_lrange_other	5.243
r_dihedral_angle_1_deg	4.667
r_scangle_it	2.141
r_scangle_other	2.14
r_angle_other_deg	1.323
r_scbond_it	1.274

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.201
r_dihedral_angle_4_deg	20.021
r_dihedral_angle_3_deg	10.615
r_lrange_it	5.244
r_lrange_other	5.243
r_dihedral_angle_1_deg	4.667
r_scangle_it	2.141
r_scangle_other	2.14
r_angle_other_deg	1.323
r_scbond_it	1.274
r_scbond_other	1.273
r_mcangle_other	1.263
r_mcangle_it	1.262
r_angle_refined_deg	1.216
r_mcbond_it	0.726
r_mcbond_other	0.717
r_nbd_refined	0.207
r_symmetry_nbd_other	0.173
r_nbtor_refined	0.172
r_symmetry_nbd_refined	0.148
r_nbd_other	0.136
r_xyhbond_nbd_refined	0.103
r_symmetry_xyhbond_nbd_refined	0.085
r_symmetry_nbtor_other	0.082
r_chiral_restr	0.068
r_bond_refined_d	0.005
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001