ISDA: 24MP

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	283	8 mM 1,6-hexanediol, 8 mM 1-butanol, 8 mM 1,2-propanediol, 8 mM 2-propanol, 8 mM 1,4-butanediol, 8 mM 1,3-propanediol, 40 mM imidazole-MES monohydrate (pH 6.1), 9.6% (v/v) precipitant mix (6.4% ethylene glycol, 3.2% (w/v) PEG 8000), and 3.0% (w/v) 1,5-diaminopentane dihydrochloride.

Unit Cell:

a: 115.857 Å b: 50.249 Å c: 67.667 Å α: 90.000° β: 105.469° γ: 90.000°

Symmetry:

Space Group: C 1 2 1

Crystal Properties:

Matthew's Coefficient: 2.48 Solvent Content: 50.46

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	1.75	28.06	37137	2000	97.93	0.1612	0.1866	24.49

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
1.75	30	97.9	?	?	14.7	3.7	?	37139	?	?	19.40

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	1.75	1.81	?	?	?	?	?	?

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	NSRRC BEAMLINE TPS 05A	0.9998	NSRRC	TPS 05A

Software