ISDA: 9T2X

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	293	900 mM LiCl, 250 mM Tris-HCl pH 8.5, 28 % PEG 6000. Protein (5 mg per mL in 500 mM NaCl, 25 mM Tris-HCl, pH 8.5) was preincubated with indenoindole-type inhibitor 4w at 0.5 mM. Drops were made in 2:1 ratio. Crystal growth was induced by microseeding and optimized by macroseeding

Unit Cell:

a: 46.274 Å b: 47.833 Å c: 50.581 Å α: 66.347° β: 89.803° γ: 89.064°

Symmetry:

Space Group: P 1

Crystal Properties:

Matthew's Coefficient: 2.39 Solvent Content: 48.56

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	1.10	46.27	80086	3850	49.26	0.1579	0.1788	16.79

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
1.097	46.27	7.5	0.058	?	7.5	2.8	?	80362	?	?	9.58

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	1.097	1.279	?	?	?	1.5	?	?

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	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.97624	PETRA III, EMBL c/o DESY	P13 (MX1)

Software