Experiment: 8CCV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ICR	Native NfsB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	18% PEG 4,000; 200 mM Na Acetate, 15 mM Ethylene glycol

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.82

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 210		2013-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.934	ESRF	ID14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.2	47.8	96.52	0.07	24.9	7.7		22338

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.257	77.11		0.53

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.2	47.8	21200	1138	96.52	0.18077	0.17784	0.23657	RANDOM	52.256

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]
0.96			0.96		-1.93

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.318
r_long_range_B_other	8.34
r_long_range_B_refined	8.339
r_dihedral_angle_2_deg	7.821
r_dihedral_angle_1_deg	6.709
r_scangle_other	5.371
r_mcangle_it	4.278
r_mcangle_other	4.277
r_scbond_it	3.593
r_scbond_other	3.581

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.318
r_long_range_B_other	8.34
r_long_range_B_refined	8.339
r_dihedral_angle_2_deg	7.821
r_dihedral_angle_1_deg	6.709
r_scangle_other	5.371
r_mcangle_it	4.278
r_mcangle_other	4.277
r_scbond_it	3.593
r_scbond_other	3.581
r_mcbond_it	2.914
r_mcbond_other	2.91
r_angle_refined_deg	1.696
r_angle_other_deg	0.638
r_chiral_restr	0.087
r_bond_refined_d	0.01
r_gen_planes_refined	0.01
r_bond_other_d	0.003
r_gen_planes_other	0.003
r_dihedral_angle_4_deg
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