5LJL

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	100mM Bis-Tris pH 5.5 and 200 mM calcium chloride, and 10% glycerol

Crystal Properties
Matthews coefficient	Solvent content
1.73	29.05

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 PILATUS3 S 6M		2013-05-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

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	1.6	20	99.2	0.102	0.998	13.9	9.9		15310

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	5Lji	1.6	61.8	14837	433	98.92	0.17375	0.17257	0.21532	RANDOM	16.596

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]
2			-0.49		-1.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.018
r_dihedral_angle_4_deg	31.757
r_dihedral_angle_3_deg	13.607
r_dihedral_angle_1_deg	5.925
r_long_range_B_refined	5.662
r_long_range_B_other	5.624
r_scangle_other	5.047
r_scbond_other	3.329
r_scbond_it	3.321
r_mcangle_other	2.279

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.018
r_dihedral_angle_4_deg	31.757
r_dihedral_angle_3_deg	13.607
r_dihedral_angle_1_deg	5.925
r_long_range_B_refined	5.662
r_long_range_B_other	5.624
r_scangle_other	5.047
r_scbond_other	3.329
r_scbond_it	3.321
r_mcangle_other	2.279
r_mcangle_it	2.261
r_angle_refined_deg	1.874
r_mcbond_it	1.5
r_mcbond_other	1.462
r_angle_other_deg	1.16
r_chiral_restr	0.168
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
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