5LS7

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	200 mM KSCN, 100 mM Bis-Tris propane pH 6.5, 20% v/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.01

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		2014-10-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

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	1.16	29.28	99.6	0.077	9	5.1		99822

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	1.16	1.18	93.7		0.395	2.1	4.4

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	4CRY	1.16	29.28	94485	4966	99.6	0.11458	0.11341	0.13688	RANDOM	17.859

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]
0.81			0.81		-1.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.77
r_sphericity_free	29.073
r_dihedral_angle_4_deg	16.179
r_sphericity_bonded	15.712
r_dihedral_angle_3_deg	12.038
r_rigid_bond_restr	9.893
r_dihedral_angle_1_deg	5.923
r_long_range_B_refined	5.47
r_long_range_B_other	5.469
r_scangle_other	4.878

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.77
r_sphericity_free	29.073
r_dihedral_angle_4_deg	16.179
r_sphericity_bonded	15.712
r_dihedral_angle_3_deg	12.038
r_rigid_bond_restr	9.893
r_dihedral_angle_1_deg	5.923
r_long_range_B_refined	5.47
r_long_range_B_other	5.469
r_scangle_other	4.878
r_scbond_it	3.729
r_scbond_other	3.692
r_mcangle_other	3.11
r_mcangle_it	3.109
r_angle_refined_deg	2.851
r_mcbond_it	2.363
r_mcbond_other	2.352
r_angle_other_deg	1.21
r_chiral_restr	0.164
r_bond_refined_d	0.034
r_gen_planes_refined	0.013
r_gen_planes_other	0.004
r_bond_other_d	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