Experiment: 6HZ0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION		291	12-14.5% PEG4K; 15% GLycerol; 400 mM NaSCN; 3% DMSO; 100mM NaAcetate pH 4.

Crystal Properties
Matthews coefficient	Solvent content
5.16

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	193	PIXEL	DECTRIS PILATUS3 6M		2015-07-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.9801	ESRF	ID30B

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	2.75	49.14	99.3	9.6	5.3		94881

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	2.75	2.8

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	2.75	20	89828	4801	98.92	0.21149	0.2101	0.23795	RANDOM	69.255

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]
1.1		-7.58	4.45		-2.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.154
r_dihedral_angle_4_deg	17.944
r_dihedral_angle_3_deg	17.287
r_long_range_B_refined	11.761
r_long_range_B_other	11.761
r_scangle_other	9.32
r_mcangle_it	8.267
r_mcangle_other	8.266
r_dihedral_angle_1_deg	6.937
r_scbond_it	6.064

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.154
r_dihedral_angle_4_deg	17.944
r_dihedral_angle_3_deg	17.287
r_long_range_B_refined	11.761
r_long_range_B_other	11.761
r_scangle_other	9.32
r_mcangle_it	8.267
r_mcangle_other	8.266
r_dihedral_angle_1_deg	6.937
r_scbond_it	6.064
r_scbond_other	6.064
r_mcbond_it	5.515
r_mcbond_other	5.515
r_angle_refined_deg	1.997
r_angle_other_deg	1.059
r_chiral_restr	0.089
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
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