Experiment: 5NIT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1CF3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	280	100 mM HEPES 40% v/v dioxane

Crystal Properties
Matthews coefficient	Solvent content
2.94	58.2

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate		2013-05-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.86	45.27	98.1	12.6	8.2		61296

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	1CF3	1.87	111.42	58032	3243	99.45	0.16678	0.16472	0.20393	RANDOM	20.215

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]
-0.04	-0.02		-0.04		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.698
r_dihedral_angle_4_deg	14.859
r_dihedral_angle_3_deg	11.91
r_dihedral_angle_1_deg	6.742
r_long_range_B_refined	4.259
r_long_range_B_other	4.259
r_scangle_other	2.562
r_angle_refined_deg	1.952
r_mcangle_it	1.664
r_mcangle_other	1.664

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.698
r_dihedral_angle_4_deg	14.859
r_dihedral_angle_3_deg	11.91
r_dihedral_angle_1_deg	6.742
r_long_range_B_refined	4.259
r_long_range_B_other	4.259
r_scangle_other	2.562
r_angle_refined_deg	1.952
r_mcangle_it	1.664
r_mcangle_other	1.664
r_scbond_it	1.647
r_scbond_other	1.645
r_angle_other_deg	1.115
r_mcbond_it	1.048
r_mcbond_other	1.041
r_chiral_restr	0.117
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
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