3QHR

Structure of a pCDK2/CyclinA transition-state mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	70.690, 163.910, 73.280
Unit cell angles	90.00, 107.38, 90.00

Refinement procedure

Resolution	37.805 - 2.170
R-factor	0.1805
Rwork	0.179
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED STRUCTURE
RMSD bond length	0.011
RMSD bond angle	1.216
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.805	37.805	2.290
High resolution limit [Å]	2.170	6.860	2.170
Rmerge		0.012	0.012
Number of reflections	83902
<I/σ(I)>	7.4	13.5	0.5
Completeness [%]	100.0	99	100
Redundancy	3.9	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	22% w/v Poly(acrylic acid sodium salt) 5100, 20mM MgCl2, 100mM HEPES pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K