6RIJ

CDK2/cyclin A2 in complex with open-ring 5-nitrosopyrimidine inhibitor LC436

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	72.310, 148.060, 162.960
Unit cell angles	90.00, 90.51, 90.00

Refinement procedure

Resolution	162.950 - 2.200
R-factor	0.2052
Rwork	0.203
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.587
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	162.950	162.950	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.101	0.029	0.851
Rmeas	0.110	0.032	0.943
Total number of observations	507493
Number of reflections	86445	975	6379
<I/σ(I)>	11.13	34.16	1.95
Completeness [%]	99.6	96.2	99.2
Redundancy	5.871	5.801	5.364
CC(1/2)	0.998	0.998	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	10% w/v PEG 4000, 20% v/v glycerol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, 0.02 M sodium oxamate, and 0.1 M MES/imidazole pH 6.5