7UKZ

CDK11 in complex with small molecule inhibitor OTS964

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9791
Spacegroup name	P 65
Unit cell lengths	146.678, 146.678, 230.939
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	127.030 - 2.600
R-factor	0.2451
Rwork	0.222
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2IW8 homology model
Data reduction software	XDS (20210322)
Data scaling software	XDS (20210322)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	127.030	127.030	2.760
High resolution limit [Å]	2.600	7.780	2.600
Rmerge	0.110	0.034	2.055
Rmeas	0.117	0.036	2.184
Total number of observations	740270
Number of reflections	86275	3255	13831
<I/σ(I)>	15.27	54.79	1.01
Completeness [%]	99.9	100	99.1
Redundancy	8.58	8.163	8.697
CC(1/2)	0.999	0.999	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.75M NH4SO4, 0.1M Tris-HCl pH 7.5