Experiment: 5JQG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4I55

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.7	293	0.1M MES, 6% PEG4000, 5% Glycerol, 30mM CaCl2, 30mM MgCl2

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.13

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	PIXEL	DECTRIS PILATUS3 6M		2014-12-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.97853	SSRF	BL19U1

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	2.24	35.22	100	14.9	6.7		144729

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	2.24	2.3

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	4I55	2.24	35.22	137397	7246	99.93	0.18238	0.18081	0.21247	RANDOM	49.326

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]
1.76			0.14		-1.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.729
r_dihedral_angle_4_deg	16.656
r_dihedral_angle_3_deg	13.642
r_long_range_B_other	6.899
r_long_range_B_refined	6.895
r_dihedral_angle_1_deg	6.64
r_scangle_other	5.15
r_scbond_it	3.573
r_scbond_other	3.573
r_mcangle_it	3.137

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.729
r_dihedral_angle_4_deg	16.656
r_dihedral_angle_3_deg	13.642
r_long_range_B_other	6.899
r_long_range_B_refined	6.895
r_dihedral_angle_1_deg	6.64
r_scangle_other	5.15
r_scbond_it	3.573
r_scbond_other	3.573
r_mcangle_it	3.137
r_mcangle_other	3.137
r_mcbond_it	2.263
r_mcbond_other	2.261
r_angle_refined_deg	1.69
r_angle_other_deg	1.299
r_chiral_restr	0.097
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d	0.006
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded