Experiment: 5JRC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		290	10% (w/v) PEG 8000, 100 mM imidazole/HCl pH 8.0, 200 mM Ca(OAc)2

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.48

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	CCD	RAYONIX MX-225		2015-04-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	1.000	SSRF	BL17U

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	1.9	30	96.8	16.3	4		71365

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.9	29.07	71365	3784	97.89	0.20688	0.20563	0.22983	RANDOM	22.236

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]
1.2		-1.46	4.2		-2.87

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.039
r_dihedral_angle_2_deg	33.174
r_dihedral_angle_4_deg	19.273
r_dihedral_angle_3_deg	14.984
r_sphericity_bonded	12.153
r_dihedral_angle_1_deg	3.854
r_rigid_bond_restr	3.144
r_angle_other_deg	1.194
r_angle_refined_deg	1.161
r_chiral_restr	0.066

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.039
r_dihedral_angle_2_deg	33.174
r_dihedral_angle_4_deg	19.273
r_dihedral_angle_3_deg	14.984
r_sphericity_bonded	12.153
r_dihedral_angle_1_deg	3.854
r_rigid_bond_restr	3.144
r_angle_other_deg	1.194
r_angle_refined_deg	1.161
r_chiral_restr	0.066
r_bond_refined_d	0.008
r_bond_other_d	0.005
r_gen_planes_refined	0.005
r_gen_planes_other	0.005
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other