11GY

Crystal structure of selective inhibitor 16 bound at the active site of CDK1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2021-09-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.18071
Spacegroup name	P 43 21 2
Unit cell lengths	75.699, 75.699, 254.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.600 - 2.400
R-factor	0.18807
Rwork	0.186
R-free	0.23062
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.068
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.440
High resolution limit [Å]	2.400	6.500	2.400
Rmerge	0.112	0.056	0.440
Rmeas	0.123	0.061	0.522
Rpim	0.050	0.024	0.268
Total number of observations	137110
Number of reflections	28432	1711	731
<I/σ(I)>	6.9
Completeness [%]	93.7	98.7	49.5
Redundancy	4.8	5.8	2.4
CC(1/2)	0.989	0.997	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.16M (NH4)2SO4, 24% PEG 4000, 0.02M HEPES pH 7.5, 14% 2-methyl-2,4-pentandiol