5LA7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5E8M

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Succinate pH 7.0 17% PEG3350 1:250 dilution seed stock Seed crystals grown in 0.2 M Ammonium Nitrate, 20% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.85

Symmetry
Space Group	P 21 21 21

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		2016-04-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

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	1.94	50.41	100	0.066	16.5	6.5		39772

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	1.94	1.99	100		1.316	1.5	6.6

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	5e8m	1.94	49.11	37718	1991	99.96	0.1842	0.18205	0.22321	RANDOM	46.254

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]
-0.39			-1.96		2.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.971
r_dihedral_angle_4_deg	18.199
r_dihedral_angle_3_deg	15.032
r_long_range_B_refined	6.996
r_long_range_B_other	6.996
r_dihedral_angle_1_deg	6.727
r_scangle_other	5.344
r_mcangle_it	4.324
r_mcangle_other	4.323
r_scbond_it	3.518

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.971
r_dihedral_angle_4_deg	18.199
r_dihedral_angle_3_deg	15.032
r_long_range_B_refined	6.996
r_long_range_B_other	6.996
r_dihedral_angle_1_deg	6.727
r_scangle_other	5.344
r_mcangle_it	4.324
r_mcangle_other	4.323
r_scbond_it	3.518
r_scbond_other	3.506
r_mcbond_it	3.092
r_mcbond_other	3.086
r_angle_refined_deg	1.607
r_angle_other_deg	0.952
r_chiral_restr	0.087
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded