Experiment: 1NEC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		pH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.17	43

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	295	AREA DETECTOR	XUONG-HAMLIN MULTIWIRE			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.95	20	95	0.062	0.062		2		52520

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.1				1.9

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	PDB ENTRY 1NOX	1.95	20	44552	2359	95	0.17	0.18	0.24	RANDOM	26.5

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	18.8
p_staggered_tor	15.9
p_planar_tor	4.7
p_scangle_it	3.083
p_mcangle_it	2.401
p_scbond_it	2.002
p_mcbond_it	1.625
p_singtor_nbd	0.279
p_multtor_nbd	0.228
p_xyhbond_nbd	0.145

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	18.8
p_staggered_tor	15.9
p_planar_tor	4.7
p_scangle_it	3.083
p_mcangle_it	2.401
p_scbond_it	2.002
p_mcbond_it	1.625
p_singtor_nbd	0.279
p_multtor_nbd	0.228
p_xyhbond_nbd	0.145
p_chiral_restr	0.141
p_angle_d	0.04
p_planar_d	0.038
p_plane_restr	0.028
p_bond_d	0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor