1OKW

Cyclin A binding groove inhibitor Ac-Arg-Arg-Leu-Asn-(m-Cl-Phe)-NH2

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
Collection date	2003-09-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	74.544, 114.051, 156.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.500
R-factor	0.175
Rwork	0.173
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fin
RMSD bond length	0.011
RMSD bond angle	1.599
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.640
High resolution limit [Å]	2.500 *	2.500
Rmerge	0.100 *	0.470 *
Total number of observations	553149 *
Number of reflections	46855 *
<I/σ(I)>	4.9	1
Completeness [%]	99.0	96
Redundancy	3.5	1.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *		22% PEG 3350, 0.1M NA3-CIT, PH 7.80

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7-8 (mg/ml)
2	1	drop	HEPES	40 (mM)	pH7.0
3	1	drop		200 (mM)
4	1	drop	dithiothreitol	5 (mM)
5	1	reservoir	PEG3350	18 (%)
6	1	reservoir	trisodium citrate	100 (mM)