ISDA: 9Y9O

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.5	281	10mM 1,6-Hexanediol; 10mM 1-Butanol; 10mM 1,2-Propanediol; 10mM 2-Propanol; 10mM 1,4-Butanediol; 10mM 1,3- Propanediol, 100mM Imidazole/ MES monohydrate (acid), 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350

Unit Cell:

a: 28.851 Å b: 52.561 Å c: 70.588 Å α: 90.000° β: 100.460° γ: 90.000°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 1.88 Solvent Content: 34.56

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	1.44	28.96	24824	1270	65.78	0.1727	0.2087	19.93

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
1.439	28.963	90.6	0.120	?	5.7	3.7	?	24845	?	?	12.13

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	1.439	1.661	41.0	?	?	1.5	3.3	?

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	NSLS-II BEAMLINE 17-ID-1	0.91969	NSLS-II	17-ID-1

Software