5KZ7

Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-10-24
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 61
Unit cell lengths	119.350, 119.350, 98.738
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.530 - 3.200
R-factor	0.2255
Rwork	0.222
R-free	0.29340
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5eak
RMSD bond length	0.010
RMSD bond angle	1.210
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BUSTER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	3.520
High resolution limit [Å]	3.200	7.220	3.200
Rmerge	0.131	0.060	0.420
Total number of observations	11068
Number of reflections	12561
<I/σ(I)>	5.6
Completeness [%]	69.6	56.1	73.3
Redundancy	1.4	1.6	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1M BIS-TRIS PH 6.5, 14% PEG3350, 200MM AMM.SULFATE