2QL5

Crystal Structure of caspase-7 with inhibitor AC-DMQD-CHO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	87.255, 87.255, 187.707
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.340
R-factor	0.218
Rwork	0.212
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f1j
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.420
High resolution limit [Å]	2.340	2.340
Rmerge	0.098	0.342
Number of reflections	27256
<I/σ(I)>	15.46	2.96
Completeness [%]	85.0
Redundancy	4.2	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	14.5% PEG 3350, 0.3M diammonium hydrogen citrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K