Experiment: 6CHZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		296	6-12% PEG 3350, 50-150 mM MgCl2, 0.1 M imidazole pH 7.1

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.65

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		2016-11-12	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)	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	1.68	50.76	99.6	0.109	16.7	9.4		33396

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.68	1.74			0.866			1365

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	1.68	50.76	31703	1597	99.67	0.21475	0.21233	0.26187	RANDOM	43.722

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	38.309
r_dihedral_angle_4_deg	21.32
r_dihedral_angle_3_deg	15.369
r_long_range_B_refined	13.021
r_long_range_B_other	13.019
r_scangle_other	6.904
r_dihedral_angle_1_deg	6.295
r_mcangle_it	5.232
r_mcangle_other	5.232
r_scbond_it	4.921

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.309
r_dihedral_angle_4_deg	21.32
r_dihedral_angle_3_deg	15.369
r_long_range_B_refined	13.021
r_long_range_B_other	13.019
r_scangle_other	6.904
r_dihedral_angle_1_deg	6.295
r_mcangle_it	5.232
r_mcangle_other	5.232
r_scbond_it	4.921
r_scbond_other	4.909
r_mcbond_it	3.987
r_mcbond_other	3.976
r_angle_refined_deg	2.124
r_angle_other_deg	1.146
r_chiral_restr	0.131
r_bond_refined_d	0.02
r_gen_planes_refined	0.011
r_bond_other_d	0.002
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