Experiment: 4YZQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.3 and 61% MPD

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.67

Symmetry
Space Group	C 1 2 1

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 PILATUS 6M		2014-03-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.98397	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	1.48	49.63	97	15.1	12.4		56200

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.48	1.51	91.7		0.8	6.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	1.48	49.63	56200	2790	96.68	0.16376	0.16193	0.19936	RANDOM	16.293

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		0.02	-0.07		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.059
r_dihedral_angle_4_deg	29.234
r_dihedral_angle_3_deg	13.047
r_dihedral_angle_1_deg	6.615
r_long_range_B_refined	5.583
r_long_range_B_other	5.075
r_scangle_other	3.571
r_scbond_it	2.347
r_scbond_other	2.347
r_angle_refined_deg	2.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.059
r_dihedral_angle_4_deg	29.234
r_dihedral_angle_3_deg	13.047
r_dihedral_angle_1_deg	6.615
r_long_range_B_refined	5.583
r_long_range_B_other	5.075
r_scangle_other	3.571
r_scbond_it	2.347
r_scbond_other	2.347
r_angle_refined_deg	2.04
r_mcangle_it	1.8
r_mcangle_other	1.799
r_mcbond_it	1.252
r_mcbond_other	1.252
r_angle_other_deg	0.991
r_chiral_restr	0.132
r_bond_refined_d	0.022
r_gen_planes_refined	0.01
r_bond_other_d	0.006
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded