5FRA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V73

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		25% PEG 2K MME 0.3M CH3COONA 0.1M CH3COONA PH4.5

Crystal Properties
Matthews coefficient	Solvent content
2.45	45.5

Symmetry
Space Group	P 1 21 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 PILATUS 6M		2015-03-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	39.69	99.4	0.06	11.8	3.7		74668		2

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	2.04	99.5		0.39	3.1	3.8

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	2V73	2	39.69	74842	3906	99.31	0.18011	0.17855	0.21035	RANDOM	28.57

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]
2.78		-0.83	-0.1		-2.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.269
r_dihedral_angle_4_deg	18.187
r_dihedral_angle_3_deg	13.878
r_dihedral_angle_1_deg	7.355
r_mcangle_it	3.246
r_scbond_it	3.216
r_mcbond_it	2.437
r_mcbond_other	2.432
r_angle_other_deg	2.278
r_angle_refined_deg	1.732

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.269
r_dihedral_angle_4_deg	18.187
r_dihedral_angle_3_deg	13.878
r_dihedral_angle_1_deg	7.355
r_mcangle_it	3.246
r_scbond_it	3.216
r_mcbond_it	2.437
r_mcbond_other	2.432
r_angle_other_deg	2.278
r_angle_refined_deg	1.732
r_chiral_restr	0.099
r_bond_refined_d	0.017
r_bond_other_d	0.012
r_gen_planes_refined	0.011
r_gen_planes_other	0.009
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