ISDA: 9WW2

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	298	0.1 M sodium citrate tribasic dihydrate (pH 5.0), 1.0 M lithium sulfate, 0.5 M ammonium sulfate and 2% DMSO. Soaked in a solution containing 2 mM 15a-i-15a-v, 0.1 M sodium citrate tribasic dihydrate (pH 5.0), 1.0 M lithium sulfate, 0.5 M ammonium sulfate, and 18 % glycerol for 30 minutes.

Unit Cell:

a: 91.874 Å b: 91.874 Å c: 108.685 Å α: 90.00° β: 90.00° γ: 120.00°

Symmetry:

Space Group: H 3 2

Crystal Properties:

Matthew's Coefficient: 2.23 Solvent Content: 44.92

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	FOURIER SYNTHESIS	FREE R-VALUE	1.54	45.94	26362	1319	99.92	0.1920	0.2206	?

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
1.538	45.94	99.92	?	?	16.19	20.3	?	26366	?	?	19.10

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	1.54	1.6	99.48	?	?	1.23	18.9	?

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	SPRING-8 BEAMLINE BL41XU	1	SPring-8	BL41XU

Software