Experiment: 8QES

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	100 mM Sodium acetate, pH 4.6, 15 mM nicotinic acid, 15% Ethylene glycol

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.72

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	CCD	ADSC QUANTUM 315r		2011-12-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.979	Diamond	I04

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	2.48	53.81	99.6	0.094	11.5	3.44		32949			14.16

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	2.48	2.548	99.3		0.26

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	2.48	53.81	30944	1991	99.63	0.16442	0.16148	0.20989	RANDOM	23.997

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]
1.73		-0.6	-0.22		-1.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.343
r_long_range_B_refined	7.905
r_long_range_B_other	7.904
r_scangle_other	6.797
r_dihedral_angle_1_deg	6.211
r_dihedral_angle_2_deg	5.916
r_mcangle_it	4.999
r_mcangle_other	4.998
r_scbond_it	4.625
r_scbond_other	4.625

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.343
r_long_range_B_refined	7.905
r_long_range_B_other	7.904
r_scangle_other	6.797
r_dihedral_angle_1_deg	6.211
r_dihedral_angle_2_deg	5.916
r_mcangle_it	4.999
r_mcangle_other	4.998
r_scbond_it	4.625
r_scbond_other	4.625
r_mcbond_it	3.464
r_mcbond_other	3.461
r_angle_refined_deg	1.886
r_angle_other_deg	0.631
r_chiral_restr	0.09
r_bond_refined_d	0.014
r_gen_planes_refined	0.014
r_bond_other_d	0.001
r_gen_planes_other	0.001
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