ISDA: 9QN4

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.0	290	0.1M succinic acid, sodium phosphate monobasic monohydrate, glycine (pH 6) 30% PEG 1000 2 mM FeCl2

Unit Cell:

a: 80.605 Å b: 80.113 Å c: 88.798 Å α: 63.12° β: 62.94° γ: 59.76°

Symmetry:

Space Group: P 1

Crystal Properties:

Matthew's Coefficient: 2.68 Solvent Content: 54.04

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	1.85	44.00	132464	6822	94.76	0.2277	0.2435	?

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
1.85	44.00	95.0	0.058	?	8.9	3.8	?	132675	?	?	29.0

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	1.85	1.88	95.7	?	?	1.7	3.8	?

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	0.97628	Diamond	I03

Software