5V6Z

Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2015-08-20
Detector	RDI CMOS_8M
Wavelength(s)	0.976250
Spacegroup name	P 32 2 1
Unit cell lengths	89.344, 89.344, 184.898
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.335 - 2.600
R-factor	0.2069
Rwork	0.204
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f1j
RMSD bond length	0.012
RMSD bond angle	1.482
Data reduction software	XDS (2016/01/11)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.340	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.073	1.228
Rpim	0.034	0.596
Number of reflections	27055	3870
<I/σ(I)>	23.3	2
Completeness [%]	100.0	100
Redundancy	10.4	10
CC(1/2)	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	295	1.9 M sodium formate, 0.1 M sodium citrate, pH 5.0-5.7