Experiment: 5NSM

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris pH 6.8, 0.2 M MgCl2, 11 % (w/v) PEG 8000, 10 microM ZnCl2, 10 mM L-leucine

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.54

Symmetry
Space Group	P 1 21 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		2014-04-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

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	2.4	32.73	94.5	0.117	5.7	3.3		244412

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	2.4	2.44	88.7		0.351	2	2.9	11362

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	5NSK	2.4	32.73	232199	11981	94.27	0.20689	0.20595	0.22508	RANDOM	34.619

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]
3.46		-1.16	-1.65		-1.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.511
r_dihedral_angle_4_deg	15.568
r_dihedral_angle_3_deg	13.544
r_dihedral_angle_1_deg	5.884
r_long_range_B_refined	4.434
r_long_range_B_other	4.407
r_scangle_other	3.112
r_mcangle_it	2.664
r_mcangle_other	2.664
r_angle_other_deg	2.323

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.511
r_dihedral_angle_4_deg	15.568
r_dihedral_angle_3_deg	13.544
r_dihedral_angle_1_deg	5.884
r_long_range_B_refined	4.434
r_long_range_B_other	4.407
r_scangle_other	3.112
r_mcangle_it	2.664
r_mcangle_other	2.664
r_angle_other_deg	2.323
r_scbond_it	1.938
r_scbond_other	1.934
r_mcbond_it	1.673
r_mcbond_other	1.673
r_angle_refined_deg	1.397
r_chiral_restr	0.074
r_bond_refined_d	0.014
r_bond_other_d	0.008
r_gen_planes_refined	0.008
r_gen_planes_other	0.006
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