ISDA: 9NTY

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.5	291	20% PEG 3350, 0.20 M Ammonium tartrate dibasic. CrpaA.01010.b.GT4.PW39259 at 16.8 mg/mL. Crystals of the WIN-3-115 inhibitor complex were soaked in 2mM BKI-1708 in crystallant and transferred to 4 fresh drops before freezing. plate Liu-S-169 B1, Puck: PSL-1705, Cryo: 32.5% PEG 3350, 0.40 M Ammonium tartrate dibasic.

Unit Cell:

a: 59.892 Å b: 55.873 Å c: 81.493 Å α: 90.00° β: 104.76° γ: 90.00°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.33 Solvent Content: 47.10

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	2.20	45.58	26593	1326	99.63	0.2076	0.2635	?

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
2.20	45.58	99.7	0.081	?	16.5	6.6	?	26614	?	?	?

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	2.20	2.26	?	100.0	?	?	6.9	?

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	NSLS-II BEAMLINE 19-ID	0.9786	NSLS-II	19-ID

Software