5FML

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.1 M MES PH 6.5, 25% PEG6000

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.3

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 2M		2015-05-04	M	SINGLE WAVELENGTH

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

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	1.7	50	98.2	0.03	12.68	2.72		22279

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	1.7	1.76	93		0.56	1.84	2.71

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 4WRT	1.7	40.42	21181	1098	95.6	0.22677	0.22435	0.27556	RANDOM	32.895

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]
-0.52		-0.27	0.48		0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.444
r_dihedral_angle_3_deg	15.267
r_dihedral_angle_4_deg	15.068
r_dihedral_angle_1_deg	6.006
r_mcangle_it	3.448
r_scbond_it	3.235
r_mcbond_it	2.35
r_mcbond_other	2.35
r_angle_refined_deg	1.504
r_angle_other_deg	0.969

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.444
r_dihedral_angle_3_deg	15.267
r_dihedral_angle_4_deg	15.068
r_dihedral_angle_1_deg	6.006
r_mcangle_it	3.448
r_scbond_it	3.235
r_mcbond_it	2.35
r_mcbond_other	2.35
r_angle_refined_deg	1.504
r_angle_other_deg	0.969
r_chiral_restr	0.094
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
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