ISDA: 6XN8

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7	293	25% (w/v) SOKALAN PA 25 CL, 0.1 M HEPES, pH 7, 0.1 M sodium chloride. ADDITIVE: 0.002 M thiamine diphosphate, 0.02 M CoA-SH, 0.002 M magnesium chloride, 0.002 M ADP

Unit Cell:

a: 103.940 Å b: 64.431 Å c: 182.693 Å α: 90.000° β: 90.880° γ: 90.000°

Symmetry:

Space Group: I 1 2 1

Crystal Properties:

Matthew's Coefficient: 2.59 Solvent Content: 52.43

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	THROUGHOUT	1.9500	45.4700	67424	3563	76.2200	0.1872	0.2120	14.1313

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
1.950	52.930	76.4	0.219	?	3.635	2.96	?	67457	?	?	10.8

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	1.950	2.036	31.25	?	?	?	2.31	?

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	APS BEAMLINE 23-ID-D	1.0332	APS	23-ID-D

Software