Experiment: 5NUT

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

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.11

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 6M-F		2015-04-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.97930	ESRF	ID23-1

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	1.6	45.54	99.96	0.058	16.15	6.67		69830

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	1.6	45.54	66338	3492	99.96	0.17717	0.17604	0.19852	RANDOM	27.175

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]
-0.35			-1.31		1.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.711
r_dihedral_angle_4_deg	14.719
r_dihedral_angle_3_deg	10.801
r_dihedral_angle_1_deg	6.074
r_long_range_B_refined	4.609
r_long_range_B_other	4.608
r_scangle_other	3.039
r_mcangle_it	2.116
r_mcangle_other	2.116
r_scbond_it	1.852

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.711
r_dihedral_angle_4_deg	14.719
r_dihedral_angle_3_deg	10.801
r_dihedral_angle_1_deg	6.074
r_long_range_B_refined	4.609
r_long_range_B_other	4.608
r_scangle_other	3.039
r_mcangle_it	2.116
r_mcangle_other	2.116
r_scbond_it	1.852
r_scbond_other	1.852
r_mcbond_it	1.33
r_mcbond_other	1.329
r_angle_refined_deg	1.29
r_angle_other_deg	0.934
r_chiral_restr	0.077
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
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