Experiment: 5I5B

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	0.2 M Lithium sulfate monohydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 NaCl

Crystal Properties
Matthews coefficient	Solvent content
1.77	30.61

Symmetry
Space Group	P 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-F		2015-03-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.7749	APS	24-ID-C

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	0.9	27.3	83	0.037	13.4	3.4		47481

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	0.9	0.91	81.9		0.284	3.7	3.1

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	4LFS	0.9	27.3	33600	1810	85.42	0.11324	0.11247	0.12753	RANDOM	7.276

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]
-0.2	-0.06	-0.1	0.23	0.2	0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	65.461
r_dihedral_angle_2_deg	18.599
r_dihedral_angle_4_deg	17.814
r_dihedral_angle_3_deg	16.301
r_sphericity_bonded	10.419
r_dihedral_angle_1_deg	7.933
r_rigid_bond_restr	6.675
r_angle_refined_deg	2.876
r_chiral_restr	2.005
r_angle_other_deg	1.746

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	65.461
r_dihedral_angle_2_deg	18.599
r_dihedral_angle_4_deg	17.814
r_dihedral_angle_3_deg	16.301
r_sphericity_bonded	10.419
r_dihedral_angle_1_deg	7.933
r_rigid_bond_restr	6.675
r_angle_refined_deg	2.876
r_chiral_restr	2.005
r_angle_other_deg	1.746
r_bond_refined_d	0.03
r_gen_planes_refined	0.017
r_gen_planes_other	0.004
r_bond_other_d	0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other