Experiment: 1NOX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		MODEL FROM ISOMORPHOUS REPLACEMENT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.05 M MES-TRIS BUFFER PH 6.0, 26 % PEG 4000, 0.3 M NACL, 50 MM FMN

Crystal Properties
Matthews coefficient	Solvent content
2.4	47

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	283	IMAGE PLATE	MARRESEARCH	MIRRORS	1993-11-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	1.59		96.2	0.071	0.069	6.2	3.9		28064			18.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.59	1.68	95.3		0.071	0.071	3.2	3.8

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	ISOMORPHOUS AND MOLECULAR REPLACEMENT	MODEL FROM ISOMORPHOUS REPLACEMENT	1.59	21	28064	28064	96.2	0.1896	0.1823	0.20432	23.3

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	29.7
p_staggered_tor	16
p_planar_tor	4.1
p_scangle_it	4.017
p_scbond_it	2.503
p_mcangle_it	2.423
p_mcbond_it	1.651
p_multtor_nbd	0.274
p_singtor_nbd	0.173
p_chiral_restr	0.134

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29.7
p_staggered_tor	16
p_planar_tor	4.1
p_scangle_it	4.017
p_scbond_it	2.503
p_mcangle_it	2.423
p_mcbond_it	1.651
p_multtor_nbd	0.274
p_singtor_nbd	0.173
p_chiral_restr	0.134
p_planar_d	0.033
p_angle_d	0.031
p_plane_restr	0.0245
p_bond_d	0.016
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor