5M85

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.5	277	0.1 M NaCl, 0.1 M LiSO4, 0.1 M CAPSO pH 9.5, 12% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.26

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	2015-06-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.954	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	2.1	71.21	99.6	0.063	1	33.34	20.07		13390

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	2.1	2.23	98.2		0.959	5.96	19.2

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	5DFX	2.1	65.04	12751	640	99.76	0.17213	0.16971	0.22233	RANDOM	43.486

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]
-0.19	-0.09		-0.19		0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.597
r_dihedral_angle_4_deg	14.973
r_dihedral_angle_3_deg	14.316
r_long_range_B_other	8.744
r_long_range_B_refined	8.715
r_scangle_other	7.307
r_dihedral_angle_1_deg	6.721
r_scbond_it	5.098
r_scbond_other	5.055
r_mcangle_it	4.406

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.597
r_dihedral_angle_4_deg	14.973
r_dihedral_angle_3_deg	14.316
r_long_range_B_other	8.744
r_long_range_B_refined	8.715
r_scangle_other	7.307
r_dihedral_angle_1_deg	6.721
r_scbond_it	5.098
r_scbond_other	5.055
r_mcangle_it	4.406
r_mcangle_other	4.403
r_mcbond_it	3.636
r_mcbond_other	3.6
r_angle_refined_deg	2.43
r_angle_other_deg	1.294
r_chiral_restr	0.122
r_bond_refined_d	0.019
r_gen_planes_other	0.018
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