6OGS

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.15 M Ammonium sulfate, 0.1 M HEPES (pH 7.0), 25% (w/v) PEG4000

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.22

Symmetry
Space Group	P 61 2 2

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		2016-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	1.0	SPring-8	BL41XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.27	45.33	99.97	11.82	18.3		25860

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.315	1.315

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	5TYR	1.27	45.33	24559	1299	99.97	0.20266	0.2023	0.20951	RANDOM	17.658

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]
0.15	0.08		0.15		-0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.543
r_dihedral_angle_3_deg	12.225
r_dihedral_angle_4_deg	10.522
r_dihedral_angle_1_deg	7.118
r_long_range_B_refined	5.553
r_long_range_B_other	5.524
r_scangle_other	4.11
r_scbond_it	2.951
r_scbond_other	2.703
r_mcangle_other	2.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.543
r_dihedral_angle_3_deg	12.225
r_dihedral_angle_4_deg	10.522
r_dihedral_angle_1_deg	7.118
r_long_range_B_refined	5.553
r_long_range_B_other	5.524
r_scangle_other	4.11
r_scbond_it	2.951
r_scbond_other	2.703
r_mcangle_other	2.16
r_mcangle_it	2.154
r_angle_refined_deg	2.041
r_angle_other_deg	1.691
r_mcbond_it	1.544
r_mcbond_other	1.527
r_chiral_restr	0.1
r_bond_refined_d	0.016
r_gen_planes_refined	0.011
r_bond_other_d	0.004
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded