5M5D

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4UTF	modified 4UTF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	292	3 M sodium acetate, pH 7.2

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.89

Symmetry
Space Group	I 4

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		2015-05-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.979	Diamond	I02

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	1.07	76.85	99.8	0.052	0.997	10.9	6.3		172107			13.16

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	1.07	1.09	96.5		1.748	0.33	0.6	4.9

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	modified 4UTF	1.07	76.85	163577	8530	99.79	0.12522	0.12438	0.1412	RANDOM	17.852

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]
0.04			0.04		-0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.047
r_sphericity_free	28.769
r_dihedral_angle_4_deg	19.581
r_dihedral_angle_3_deg	12.112
r_dihedral_angle_1_deg	9.036
r_sphericity_bonded	7.504
r_long_range_B_refined	2.929
r_long_range_B_other	2.445
r_scangle_other	1.822
r_rigid_bond_restr	1.617

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.047
r_sphericity_free	28.769
r_dihedral_angle_4_deg	19.581
r_dihedral_angle_3_deg	12.112
r_dihedral_angle_1_deg	9.036
r_sphericity_bonded	7.504
r_long_range_B_refined	2.929
r_long_range_B_other	2.445
r_scangle_other	1.822
r_rigid_bond_restr	1.617
r_scbond_it	1.579
r_scbond_other	1.579
r_angle_refined_deg	1.535
r_mcangle_other	1.503
r_mcangle_it	1.498
r_angle_other_deg	1.387
r_mcbond_it	1.134
r_mcbond_other	1.117
r_chiral_restr	0.097
r_bond_refined_d	0.011
r_gen_planes_refined	0.011
r_bond_other_d	0.003
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_scangle_it