Experiment: 6RFV

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	294	1,8 M HH4SO4, 0,1 M citrato pH 7

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.61

Symmetry
Space Group	I 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	PIXEL	DECTRIS EIGER X 16M		2018-02-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.979270	Diamond	I04

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	2.83	28.76	95	0.119	6	2.9		24854

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	2.83	2.98			0.451

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	PDB 3DGE	2.83	30	23662	1189	95.04	0.24606	0.24284	0.30923	RANDOM	65.463

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]
-2.17		0.4	2		0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.089
r_dihedral_angle_3_deg	19.166
r_dihedral_angle_4_deg	18.458
r_dihedral_angle_1_deg	7.047
r_long_range_B_refined	4.97
r_long_range_B_other	4.521
r_mcangle_it	1.667
r_mcangle_other	1.667
r_angle_refined_deg	1.571
r_scangle_other	1.496

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.089
r_dihedral_angle_3_deg	19.166
r_dihedral_angle_4_deg	18.458
r_dihedral_angle_1_deg	7.047
r_long_range_B_refined	4.97
r_long_range_B_other	4.521
r_mcangle_it	1.667
r_mcangle_other	1.667
r_angle_refined_deg	1.571
r_scangle_other	1.496
r_scbond_it	1.003
r_angle_other_deg	0.992
r_mcbond_it	0.956
r_mcbond_other	0.956
r_scbond_other	0.874
r_chiral_restr	0.08
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded