ISDA: 2NO2

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.5	293	25% (v/v) PEG 3350, 0.2 M Li2SO4, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Unit Cell:

a: 54.200 Å b: 54.200 Å c: 152.200 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: P 42 21 2

Crystal Properties:

Matthew's Coefficient: 4.64 Solvent Content: 73.51

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	MAD	THROUGHOUT	2.800	30.000	10622	1062	99.400	0.429	0.313	77.739

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
2.600	43.510	100.000	0.088	?	12.900	13.400	10622	7284	?	5.0	?

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	2.60	2.69	100.00	?	?	4.8	13.11	712

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	ALS BEAMLINE 4.2.2	0.97878, 0.97863, 0.96409	ALS	4.2.2

Software