Experiment: 5HRG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5HR9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100mM HEPES pH 7.5, 20% (w/v) PEG 8000, 200mM Ammonium sulfate 10% (v/v) 2-Propanol

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.2

Symmetry
Space Group	P 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	ADSC QUANTUM 315r		2015-03-10	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	30	93.8	6.8	2.9		27077

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	5HR9	2	30	27077	1443	93.81	0.19319	0.19072	0.2	0.23893	0.25	RANDOM	27.146

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]
2.58	1.1	1.34	-2.69	-0.07	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.544
r_dihedral_angle_2_deg	32.357
r_dihedral_angle_4_deg	14.101
r_dihedral_angle_3_deg	13.26
r_sphericity_bonded	6.372
r_dihedral_angle_1_deg	5.098
r_rigid_bond_restr	2.394
r_angle_refined_deg	1.085
r_angle_other_deg	0.822
r_chiral_restr	0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.544
r_dihedral_angle_2_deg	32.357
r_dihedral_angle_4_deg	14.101
r_dihedral_angle_3_deg	13.26
r_sphericity_bonded	6.372
r_dihedral_angle_1_deg	5.098
r_rigid_bond_restr	2.394
r_angle_refined_deg	1.085
r_angle_other_deg	0.822
r_chiral_restr	0.06
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