8P2J

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5G6R

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1 M MES pH 6.0; 0.2 M MgCl2; 20% PEG 6000

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.99

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	120	PIXEL	DECTRIS EIGER2 XE 16M		2016-04-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97631	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	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	1.73	97.16	98.8	0.09	0.06	1	11.2	6.9		278614			22

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.73	1.77			1.16	0.71	0.51	1.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.73	97.16	264735	13858	97.79	0.16767	0.16634	0.19326	RANDOM	26.594

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]
-0.3		0.12	0.33		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.705
r_long_range_B_refined	7.045
r_long_range_B_other	6.998
r_dihedral_angle_2_deg	6.829
r_scangle_other	6.232
r_dihedral_angle_1_deg	5.417
r_scbond_it	4.175
r_scbond_other	4.175
r_mcangle_it	3.446
r_mcangle_other	3.446

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.705
r_long_range_B_refined	7.045
r_long_range_B_other	6.998
r_dihedral_angle_2_deg	6.829
r_scangle_other	6.232
r_dihedral_angle_1_deg	5.417
r_scbond_it	4.175
r_scbond_other	4.175
r_mcangle_it	3.446
r_mcangle_other	3.446
r_mcbond_it	2.539
r_mcbond_other	2.539
r_angle_refined_deg	1.5
r_angle_other_deg	0.506
r_chiral_restr	0.083
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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