1QDU

CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TRIPEPTIDE KETONE INHIBITOR ZEVD-DCBMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-10-02
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	93.900, 206.530, 102.050
Unit cell angles	90.00, 102.30, 90.00

Refinement procedure

Resolution	100.000 - 2.800
Rwork	0.230
R-free	0.30200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HOMOLOGY MODEL
RMSD bond length	0.010
RMSD bond angle	26.800 *
Data reduction software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.084	0.469
Number of reflections	44902	2041 *
<I/σ(I)>	17.1	2.1
Completeness [%]	96.3	84.7
Redundancy	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.3	4 *	drop consists of equal volume of protein and reservoir solutions *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2-4 (mg/ml)
2	1	reservoir	ammonium phosphate	300 (mM)
3	1	reservoir	isopropanol	27 (%(w/v))
4	1	reservoir	sodium phosphate	100 (mM)