4QMP

MST3 IN COMPLEX WITH CDK1/2 INHIBITOR III, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	93
Detector technology	CCD
Collection date	2012-06-28
Detector	RIGAKU SATURN 944+
Spacegroup name	C 1 2 1
Unit cell lengths	99.440, 57.450, 61.540
Unit cell angles	90.00, 93.66, 90.00

Refinement procedure

Resolution	19.631 - 2.000
Rwork	0.177
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ckw
RMSD bond length	0.008
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	23474
<I/σ(I)>	21.72	3.76
Completeness [%]	99.6	99.8
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	291	12.5 mg/mL MST3, 1 mM CDK2 Inhibitor III, 25 mM TRIS, PH 8.0, 50 MM HEPES pH 7.5, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K