7OGY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293	30% PEG 300, 0.1M MES buffer pH6.5

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.27

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	100	CCD	RIGAKU SATURN A200		2015-08-28	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	71.85	95	0.013	0.997	51.7	2.7		15652

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	77		0.039	0.959	20	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	FOURIER SYNTHESIS	FREE R-VALUE	in house structure	1.602	14.114	15546	775	93.962	0.159	0.1574	0.1921	14.576

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]
-0.195			-0.207		0.401

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.639
r_dihedral_angle_4_deg	19.839
r_dihedral_angle_3_deg	12.03
r_lrange_it	5.53
r_lrange_other	5.529
r_dihedral_angle_1_deg	4.831
r_scangle_it	2.277
r_scangle_other	2.276
r_mcangle_it	1.674
r_mcangle_other	1.672

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.639
r_dihedral_angle_4_deg	19.839
r_dihedral_angle_3_deg	12.03
r_lrange_it	5.53
r_lrange_other	5.529
r_dihedral_angle_1_deg	4.831
r_scangle_it	2.277
r_scangle_other	2.276
r_mcangle_it	1.674
r_mcangle_other	1.672
r_scbond_it	1.344
r_scbond_other	1.343
r_angle_other_deg	1.243
r_angle_refined_deg	1.152
r_mcbond_it	0.955
r_mcbond_other	0.954
r_nbd_refined	0.193
r_nbd_other	0.171
r_nbtor_refined	0.165
r_symmetry_nbd_other	0.163
r_symmetry_nbd_refined	0.14
r_symmetry_xyhbond_nbd_refined	0.107
r_xyhbond_nbd_refined	0.105
r_symmetry_nbtor_other	0.077
r_chiral_restr	0.063
r_gen_planes_refined	0.004
r_bond_refined_d	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001