1F9E

CASPASE-8 SPECIFICITY PROBED AT SUBSITE S4: CRYSTAL STRUCTURE OF THE CASPASE-8-Z-DEVD-CHO

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	1999-11-17
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	98.029, 188.748, 209.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 2.900
R-factor	0.241 *
Rwork	0.241
R-free	0.28900
RMSD bond length	0.012
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.970
High resolution limit [Å]	2.900	2.900
Rmerge	0.085	0.537
Total number of observations	213414 *
Number of reflections	42872	2839 *
<I/σ(I)>	18.6
Completeness [%]	99.8	99.9
Redundancy	5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	4 *	1-propanol, sodium citrate, MES , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 4.0K, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4 (mg/ml)
2	1	reservoir	1-propanol	30 (%(w/v))
3	1	reservoir	sodium citrate	200 (mM)
4	1	reservoir	MES-NaOH	100 (mM)