Experiment: 5FMZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4WSA	PDB ENTRY 4WSA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		0.1 M KCL, 10 MM MGCL2, 50 MM TRIS-HCL PH 8.5 AND 30% PEG400

Crystal Properties
Matthews coefficient	Solvent content
3.05	59.7

Symmetry
Space Group	P 1 21 1

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		2015-04-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	3.4	50	99.6	0.26	7.83	6.37		86591

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.4	3.55	99.6		1.38	1.66	6.11

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	PDB ENTRY 4WSA	3.4	126.83	83996	2595	99.72	0.25595	0.2553	0.27696	RANDOM	110.884

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]
1.41		-0.12	-9.99		7.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.481
r_dihedral_angle_3_deg	13.104
r_dihedral_angle_4_deg	11.116
r_dihedral_angle_1_deg	4.686
r_mcangle_it	2.91
r_mcbond_it	1.62
r_mcbond_other	1.619
r_scbond_it	1.158
r_angle_refined_deg	0.955
r_angle_other_deg	0.853

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.481
r_dihedral_angle_3_deg	13.104
r_dihedral_angle_4_deg	11.116
r_dihedral_angle_1_deg	4.686
r_mcangle_it	2.91
r_mcbond_it	1.62
r_mcbond_other	1.619
r_scbond_it	1.158
r_angle_refined_deg	0.955
r_angle_other_deg	0.853
r_chiral_restr	0.053
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded