5AOB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1EVQ	PDB ENTRY 1EVQ

Crystal Properties
Matthews coefficient	Solvent content
2.64	53

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	PIXEL	DECTRIS PIXEL			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1		Diamond	I04-1

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	1.79	70.6	100	0.01	7.6	6.3		31702		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	1.79	1.9	100		1.22	2	6.4

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 1EVQ	1.79	51.55	29842	1581	99.25	0.17779	0.1755	0.22086	RANDOM	31.984

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]
1.1			-1.75		0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.478
r_dihedral_angle_4_deg	17.852
r_dihedral_angle_3_deg	15.606
r_mcangle_it	6.66
r_scbond_it	5.917
r_dihedral_angle_1_deg	5.875
r_mcbond_other	4.912
r_mcbond_it	4.91
r_angle_refined_deg	1.459
r_angle_other_deg	0.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.478
r_dihedral_angle_4_deg	17.852
r_dihedral_angle_3_deg	15.606
r_mcangle_it	6.66
r_scbond_it	5.917
r_dihedral_angle_1_deg	5.875
r_mcbond_other	4.912
r_mcbond_it	4.91
r_angle_refined_deg	1.459
r_angle_other_deg	0.98
r_chiral_restr	0.089
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
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