5AOT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5AOS	PDB ENTRY 5AOS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		20 MG/ML OF PROTEIN IN 0.2 M SODIUM ACETATE, 0.1 M CACODYLIC ACID PH 6.5, 30%(W/V) POLYETHYLENE GLYCOL 8000. 30%(V/V) GLYCEROL ADDED TO THE CRYSTALLIZATION BUFFER AS CRYOPROTECTANT.

Crystal Properties
Matthews coefficient	Solvent content
1.85	34

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 PILATUS 6M		2014-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1		SOLEIL	PROXIMA 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	1.02	33.29	99.6	0.05	16.2	6.2		42277

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	1.02	1.05	96.5		0.94	1.5	5.4

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 5AOS	1.02	33.29	47545	2472	99.64	0.16472	0.16443	0.17028	RANDOM	14.359

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]
1.16			-0.43		-0.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.36
r_sphericity_free	23.507
r_dihedral_angle_3_deg	11.738
r_sphericity_bonded	11.287
r_dihedral_angle_4_deg	10.626
r_dihedral_angle_1_deg	7.476
r_rigid_bond_restr	2.923
r_scbond_it	2.044
r_mcangle_it	1.66
r_angle_refined_deg	1.613

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.36
r_sphericity_free	23.507
r_dihedral_angle_3_deg	11.738
r_sphericity_bonded	11.287
r_dihedral_angle_4_deg	10.626
r_dihedral_angle_1_deg	7.476
r_rigid_bond_restr	2.923
r_scbond_it	2.044
r_mcangle_it	1.66
r_angle_refined_deg	1.613
r_mcbond_it	1.277
r_mcbond_other	1.234
r_angle_other_deg	0.757
r_chiral_restr	0.095
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
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