1PKD

THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX WITH PHOSPHO-CDK2/CYCLIN A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	73.620, 134.570, 147.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.300
R-factor	0.21818
Rwork	0.215
R-free	0.26831
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qmz
RMSD bond length	0.009
RMSD bond angle	1.540
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	MOLREP
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	57525
<I/σ(I)>	4.3	2.6
Completeness [%]	87.8	80.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	1.25M (NH4)2SO4, 0.8M KCl, 100mM HEPES, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K