Experiment: 5JUH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	4.6	298	Calcium chloride, Sodium acetate, PEG 400

Crystal Properties
Matthews coefficient	Solvent content
1.41	12.72

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	RAYONIX MX-300		2016-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	0.97949	CLSI	08ID-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	1.23	43.35	78	10.5	8.2		27687

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	1.35	39.42	23810	1254	92.67	0.12795	0.12531	0.17709	RANDOM	18.322

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]
1.11			-0.96		-0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.3
r_sphericity_free	32.917
r_dihedral_angle_3_deg	13.947
r_sphericity_bonded	11.841
r_dihedral_angle_1_deg	6.879
r_rigid_bond_restr	4.908
r_long_range_B_refined	4.899
r_long_range_B_other	4.183
r_scangle_other	4.18
r_scbond_it	3.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.3
r_sphericity_free	32.917
r_dihedral_angle_3_deg	13.947
r_sphericity_bonded	11.841
r_dihedral_angle_1_deg	6.879
r_rigid_bond_restr	4.908
r_long_range_B_refined	4.899
r_long_range_B_other	4.183
r_scangle_other	4.18
r_scbond_it	3.62
r_scbond_other	3.614
r_mcangle_it	2.789
r_mcangle_other	2.788
r_angle_refined_deg	2.357
r_mcbond_it	2.277
r_mcbond_other	2.241
r_angle_other_deg	1.207
r_chiral_restr	0.18
r_bond_refined_d	0.029
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_4_deg
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