Experiment: 5FVN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2J1N	PDB ENTRY 2J1N

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.4M AMMONIUM SULFATE, 0.1M MES, 10% W/V PEG 3350, PH6.5

Crystal Properties
Matthews coefficient	Solvent content
3.6	65

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 PIXEL		2014-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	1.45	48.92	100	0.08	8	3.7		529555		-3

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	1.45	1.47	100		0.05	1.6	3.7

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 2J1N	1.45	115.99	529555	13912	99.96	0.15613	0.15543	0.18308	RANDOM	18.211

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]
0.23		-1.16	-1.03		0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.018
r_sphericity_free	34.861
r_sphericity_bonded	19.221
r_dihedral_angle_4_deg	17.019
r_dihedral_angle_3_deg	11.087
r_dihedral_angle_1_deg	6.578
r_scbond_it	4.095
r_mcangle_it	3.044
r_rigid_bond_restr	2.71
r_mcbond_it	2.562

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.018
r_sphericity_free	34.861
r_sphericity_bonded	19.221
r_dihedral_angle_4_deg	17.019
r_dihedral_angle_3_deg	11.087
r_dihedral_angle_1_deg	6.578
r_scbond_it	4.095
r_mcangle_it	3.044
r_rigid_bond_restr	2.71
r_mcbond_it	2.562
r_mcbond_other	2.562
r_angle_refined_deg	1.52
r_angle_other_deg	0.885
r_chiral_restr	0.116
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
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