Experiment: 4V2U

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				3.3 MG/ML OF PROTEIN INDEX SCREEN CONDITION D9 (0.1M TRIS PH 8.5, 25% W/V POLYETHYLENE GLYCOL 3350)

Crystal Properties
Matthews coefficient	Solvent content
2.6	53

Symmetry
Space Group	C 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	PILATUS		2014-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, DESY BEAMLINE P11		PETRA III, DESY	P11

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	2.71	45.1	98.8	0.11	10.4	3.3		12618		1.9

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	2.71	2.87	97.3		0.63	1.9	3.2

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 2ILV	2.71	45.11	11987	631	99.03	0.19018	0.1863	0.26099	RANDOM	46.174

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]
-0.89		0.64	-1.78		1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.47
r_dihedral_angle_3_deg	18.993
r_dihedral_angle_4_deg	18.976
r_dihedral_angle_1_deg	6.32
r_mcangle_it	5.004
r_scbond_it	3.598
r_mcbond_other	3.248
r_mcbond_it	3.247
r_angle_refined_deg	1.646
r_angle_other_deg	0.818

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.47
r_dihedral_angle_3_deg	18.993
r_dihedral_angle_4_deg	18.976
r_dihedral_angle_1_deg	6.32
r_mcangle_it	5.004
r_scbond_it	3.598
r_mcbond_other	3.248
r_mcbond_it	3.247
r_angle_refined_deg	1.646
r_angle_other_deg	0.818
r_chiral_restr	0.082
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.001
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded