Experiment: 5NSX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3U9H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2 M LISO4, 0.1 M TRIS HCL, 24% PEG3350, PH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.14

Symmetry
Space Group	C 2 2 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 300K		2014-11-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.96500	ESRF	MASSIF-1

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	1.8	45.22	98.1	0.059	13.38	4.6		48398

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	3U9H	1.8	45.22	45978	2420	98.14	0.17445	0.17311	0.19998	RANDOM	35.348

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]
0.46			-1.66		1.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.101
r_dihedral_angle_4_deg	15.171
r_dihedral_angle_3_deg	12.79
r_long_range_B_refined	7.185
r_long_range_B_other	7.184
r_dihedral_angle_1_deg	6.294
r_scangle_other	5.429
r_mcangle_it	3.647
r_mcangle_other	3.647
r_scbond_it	3.398

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.101
r_dihedral_angle_4_deg	15.171
r_dihedral_angle_3_deg	12.79
r_long_range_B_refined	7.185
r_long_range_B_other	7.184
r_dihedral_angle_1_deg	6.294
r_scangle_other	5.429
r_mcangle_it	3.647
r_mcangle_other	3.647
r_scbond_it	3.398
r_scbond_other	3.398
r_mcbond_it	2.554
r_mcbond_other	2.554
r_angle_refined_deg	1.524
r_angle_other_deg	0.946
r_chiral_restr	0.088
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded