Experiment: 5HRF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M Ammonium citrate pH 7.0 20% w/v PEG 3,350

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.18

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	100	CCD	ADSC QUANTUM 315r		2015-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9793	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	2.25	30	94.2	27	5.5		21028

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	2.25	28.52	21028	1128	94.18	0.21494	0.21216	0.21	0.26325	0.26	RANDOM	49.861

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]
6.97			-5.53		-1.44

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	74.507
r_dihedral_angle_2_deg	30.797
r_dihedral_angle_4_deg	16.005
r_dihedral_angle_3_deg	14.202
r_sphericity_bonded	10.191
r_dihedral_angle_1_deg	5.175
r_rigid_bond_restr	1.709
r_angle_refined_deg	1.164
r_angle_other_deg	1.064
r_chiral_restr	0.069

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	74.507
r_dihedral_angle_2_deg	30.797
r_dihedral_angle_4_deg	16.005
r_dihedral_angle_3_deg	14.202
r_sphericity_bonded	10.191
r_dihedral_angle_1_deg	5.175
r_rigid_bond_restr	1.709
r_angle_refined_deg	1.164
r_angle_other_deg	1.064
r_chiral_restr	0.069
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
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_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