8B5J

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		273	30% PEG 300, 0.1M MES buffer pH6.5

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.1

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		2015-02-11	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	52.42	92.6	0.016	0.998	47.9	3.5		15172

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	1.7	69.4		0.066	0.957	15	2.6

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	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	in house	1.603	35.927	15121	728	91.781	0.147	0.1459	0.1707	16.573

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]
0.01			-0.264		0.254

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.899
r_dihedral_angle_4_deg	22.154
r_dihedral_angle_3_deg	10.663
r_lrange_it	5.78
r_lrange_other	5.778
r_dihedral_angle_1_deg	4.635
r_scangle_it	2.153
r_scangle_other	2.152
r_mcangle_other	1.56
r_mcangle_it	1.554

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.899
r_dihedral_angle_4_deg	22.154
r_dihedral_angle_3_deg	10.663
r_lrange_it	5.78
r_lrange_other	5.778
r_dihedral_angle_1_deg	4.635
r_scangle_it	2.153
r_scangle_other	2.152
r_mcangle_other	1.56
r_mcangle_it	1.554
r_angle_other_deg	1.324
r_angle_refined_deg	1.288
r_scbond_it	1.288
r_scbond_other	1.287
r_mcbond_it	0.901
r_mcbond_other	0.849
r_nbd_refined	0.205
r_nbtor_refined	0.171
r_symmetry_nbd_other	0.166
r_nbd_other	0.139
r_symmetry_nbd_refined	0.125
r_symmetry_xyhbond_nbd_refined	0.103
r_xyhbond_nbd_refined	0.098
r_symmetry_nbtor_other	0.08
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