5MZS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5M9B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	293	PEG 8000, ADA, magnesium acetate

Crystal Properties
Matthews coefficient	Solvent content
3.45	64.32

Symmetry
Space Group	P 21 21 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 PILATUS3 6M		2016-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.96858	Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.67	76.58	99.9	0.105	0.998	15.5	6.9		31598

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.67	2.72	99.9		1.197	0.662	1.4	6.1	1564

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	5m9b	2.67	76.58	30008	1546	99.72	0.22021	0.21787	0.26597	RANDOM	85.326

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]
0.49			-2.47		1.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.987
r_dihedral_angle_4_deg	19.312
r_dihedral_angle_3_deg	18.171
r_dihedral_angle_1_deg	8.12
r_long_range_B_refined	6.347
r_long_range_B_other	6.347
r_scangle_other	4.406
r_mcangle_it	4.097
r_mcangle_other	4.097
r_scbond_it	2.909

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.987
r_dihedral_angle_4_deg	19.312
r_dihedral_angle_3_deg	18.171
r_dihedral_angle_1_deg	8.12
r_long_range_B_refined	6.347
r_long_range_B_other	6.347
r_scangle_other	4.406
r_mcangle_it	4.097
r_mcangle_other	4.097
r_scbond_it	2.909
r_scbond_other	2.908
r_mcbond_it	2.835
r_mcbond_other	2.834
r_angle_refined_deg	1.473
r_angle_other_deg	0.771
r_chiral_restr	0.103
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
r_gen_planes_other	0.002
r_bond_other_d	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded