Experiment: 5FXF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2VAO	PDB ENTRY 2VAO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		24% PEG6000, 0.1 M TRIS/HCL PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.81

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	MARRESEARCH		2015-10-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID13		ESRF	ID13

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	1.9	89.83	99.5	0.15	8.6	4.7		79217

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	1.9	1.94	99.6		0.98	2.7	4.9

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 ENTRY 2VAO	1.9	89.83	75252	3858	99.27	0.16722	0.16495	0.21199	RANDOM	22.256

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]
1.33			-0.33		-1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.817
r_dihedral_angle_4_deg	19.837
r_dihedral_angle_3_deg	13.4
r_dihedral_angle_1_deg	6.484
r_scbond_it	3.006
r_mcangle_it	2.575
r_angle_refined_deg	1.921
r_mcbond_it	1.889
r_mcbond_other	1.888
r_angle_other_deg	1.098

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.817
r_dihedral_angle_4_deg	19.837
r_dihedral_angle_3_deg	13.4
r_dihedral_angle_1_deg	6.484
r_scbond_it	3.006
r_mcangle_it	2.575
r_angle_refined_deg	1.921
r_mcbond_it	1.889
r_mcbond_other	1.888
r_angle_other_deg	1.098
r_chiral_restr	0.119
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded