5M82

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5M85

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.5	277	0.1 M NaCl, 0.1 M CAPSO pH 9.5, 0.175 M LiSO4, 14% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.64

Symmetry
Space Group	P 65

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-F	KB mirrors	2015-10-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.976252	PETRA III, EMBL c/o DESY	P13 (MX1)

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	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	1.86	65.2	94.4	0.027	1	25.79	3.89		18191

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.86	1.98	78.9		0.92	3.37	3.07

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	5M85	1.86	65.2	17263	921	94.33	0.19596	0.1941	0.22872	RANDOM	38.426

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]
0.53	0.26		0.53		-1.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.767
r_dihedral_angle_4_deg	15.857
r_dihedral_angle_3_deg	12.798
r_long_range_B_other	8.055
r_long_range_B_refined	8.03
r_dihedral_angle_1_deg	6.737
r_scangle_other	6.544
r_scbond_it	4.414
r_scbond_other	4.411
r_mcangle_it	4.394

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.767
r_dihedral_angle_4_deg	15.857
r_dihedral_angle_3_deg	12.798
r_long_range_B_other	8.055
r_long_range_B_refined	8.03
r_dihedral_angle_1_deg	6.737
r_scangle_other	6.544
r_scbond_it	4.414
r_scbond_other	4.411
r_mcangle_it	4.394
r_mcangle_other	4.393
r_mcbond_it	3.492
r_mcbond_other	3.49
r_angle_refined_deg	2.376
r_angle_other_deg	1.48
r_chiral_restr	0.144
r_bond_refined_d	0.02
r_gen_planes_other	0.02
r_gen_planes_refined	0.013
r_bond_other_d	0.005
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