3QRU

CDK2 in complex with inhibitor NSK-MC1-12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2010-01-01
Detector	RIGAKU SATURN 944+
Spacegroup name	P 21 21 21
Unit cell lengths	53.480, 72.020, 71.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 1.950
R-factor	0.2
Rwork	0.200
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pw2
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS (1.2)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.032	0.167
Number of reflections	20645
<I/σ(I)>	29.14	5.59
Completeness [%]	99.5	98.9
Redundancy	3.98	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	5 mg/mL CDK2 protein, 3 mM inhibitor, 15% v/v PEG3350, 50 mM HEPES/NaOH, 50 mM Na/K phosphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K