1OKV

Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	74.193, 113.879, 155.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.000 - 2.400
R-factor	0.201
Rwork	0.197
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fin
RMSD bond length	0.017
RMSD bond angle	1.915
Data reduction software	HKL
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.110	0.650
Number of reflections	52345 *
<I/σ(I)>	5.9	1.3
Completeness [%]	96.7	84.6
Redundancy	10.7

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)