2QLB

Crystal Structure of caspase-7 with inhibitor AC-ESMD-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	2006-06-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	88.245, 88.245, 188.293
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.250
R-factor	0.196
Rwork	0.187
R-free	0.22300
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 (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.090	0.343
Number of reflections	33528
<I/σ(I)>	16.05	2.64
Completeness [%]	86.0	68.3
Redundancy	3.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	14.5% PEG 3350, 0.3M diammonium hydrogen citrate, 10mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K