Experiment: 6CHW

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	6-12% PEG 3350, 50-150 mM MgCL2, 0.1 M imidazole pH 7.1

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.6

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	RAYONIX MX225-HS		2014-10-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.9787	APS	21-ID-F

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	1.75	50	100	0.085	0.088	0.023	8.6	15.4		29591

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	1.75	1.81	100		0.888	0.917	0.229	0.904		15.9

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	1.89	44.47	22475	1216	99.97	0.20239	0.19954	0.25694	RANDOM	37.582

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.787
r_dihedral_angle_4_deg	17.422
r_dihedral_angle_3_deg	16.132
r_long_range_B_refined	9.522
r_long_range_B_other	9.521
r_dihedral_angle_1_deg	7.026
r_scangle_other	6.729
r_mcangle_it	5.019
r_mcangle_other	5.018
r_scbond_it	4.838

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.787
r_dihedral_angle_4_deg	17.422
r_dihedral_angle_3_deg	16.132
r_long_range_B_refined	9.522
r_long_range_B_other	9.521
r_dihedral_angle_1_deg	7.026
r_scangle_other	6.729
r_mcangle_it	5.019
r_mcangle_other	5.018
r_scbond_it	4.838
r_scbond_other	4.837
r_mcbond_it	3.586
r_mcbond_other	3.582
r_angle_refined_deg	2.043
r_angle_other_deg	1.263
r_chiral_restr	0.145
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
r_bond_other_d	0.005
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