Experiment: 6JGM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3QXP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1M Tris pH 8.0, 0.1M NaCl, 20% PEG monomethyl ether 550

Crystal Properties
Matthews coefficient	Solvent content
2.04	39.85

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	Nonius Kappa CCD	mirrors	2018-10-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	1.0	Australian Synchrotron	MX2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.3	53.01	99.5	0.098	9.6	6.6		12976

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.38	95.6		0.57	2.2	6.6

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	3QXP	2.3	51.03	12283	653	99.39	0.2179	0.21386	0.29036	RANDOM	41.699

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]
0.02			0.02		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	45.143
r_dihedral_angle_3_deg	18.594
r_dihedral_angle_4_deg	18.233
r_long_range_B_other	9.553
r_long_range_B_refined	9.504
r_scangle_other	6.924
r_dihedral_angle_1_deg	6.613
r_mcangle_it	4.345
r_scbond_other	3.871
r_scbond_it	3.597

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	45.143
r_dihedral_angle_3_deg	18.594
r_dihedral_angle_4_deg	18.233
r_long_range_B_other	9.553
r_long_range_B_refined	9.504
r_scangle_other	6.924
r_dihedral_angle_1_deg	6.613
r_mcangle_it	4.345
r_scbond_other	3.871
r_scbond_it	3.597
r_mcbond_it	2.724
r_angle_refined_deg	1.728
r_angle_other_deg	1.02
r_chiral_restr	0.117
r_gen_planes_other	0.033
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.004
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_other
r_mcangle_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded