ISDA: 9RZI

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	9.5	295.15	Under anaerobic condition. 25-28% PEG3350, 0.1 M CHES pH 9.5, 3 mM ammonium iron (II) sulphate hexahydrate, 30 mM ACC. Microseeding was carried out. The crystal was soaked with nitric oxide saturated well solution for 30 min., and flash frozen in liquid nitrogen.

Unit Cell:

a: 43.590 Å b: 58.380 Å c: 114.620 Å α: 90.000° β: 90.000° γ: 90.000°

Symmetry:

Space Group: P 21 21 21

Crystal Properties:

Matthew's Coefficient: 2.04 Solvent Content: 39.57

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.45	40.90	51912	2708	98.48	0.2006	0.2325	35.64

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (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
1.45	40.90	99.1	0.131	?	10.7	13.4	?	52213	?	?	16.190

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.45	1.48	98.8	?	?	0.4	14.0	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	DIAMOND BEAMLINE I03	0.94056	Diamond	I03

Software