5A8E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4BVN	PDB ENTRY 4BVN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	LIPIDIC CUBIC PHASE	7	293	25% PEG600, 0.1M ADA PH7.0, LIPIDIC CUBIC PHASE (LCP), TEMPERATURE 293K

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.4

Symmetry
Space Group	P 21 2 21

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			M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	ADSC CCD			M	SINGLE WAVELENGTH

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	2.4	37.8	98.4	0.16	8.2	4.8		12526		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	2.4	2.53	98.3		0.7	1.9	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	MIR	THROUGHOUT	PDB ENTRY 4BVN	2.4	37.79	11942	608	97.99	0.21835	0.21683	0.2479	RANDOM	39.347

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]
-0.03			0.09		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.951
r_dihedral_angle_4_deg	15.62
r_dihedral_angle_3_deg	13.654
r_dihedral_angle_1_deg	4.987
r_mcangle_it	2.378
r_scbond_it	1.555
r_mcbond_it	1.37
r_mcbond_other	1.37
r_angle_refined_deg	1.29
r_angle_other_deg	0.921

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.951
r_dihedral_angle_4_deg	15.62
r_dihedral_angle_3_deg	13.654
r_dihedral_angle_1_deg	4.987
r_mcangle_it	2.378
r_scbond_it	1.555
r_mcbond_it	1.37
r_mcbond_other	1.37
r_angle_refined_deg	1.29
r_angle_other_deg	0.921
r_chiral_restr	0.064
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded