5V6U

Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-[(2-acetylphenyl)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	2015-05-15
Detector	RDI CMOS_8M
Wavelength(s)	1.001374
Spacegroup name	P 32 2 1
Unit cell lengths	88.393, 88.393, 185.358
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.079 - 2.800
R-factor	0.1936
Rwork	0.191
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f1j
RMSD bond length	0.014
RMSD bond angle	1.498
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]	48.080	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.105	1.024
Rpim	0.049	0.480
Number of reflections	21407	3099
<I/σ(I)>	19.3	2.2
Completeness [%]	100.0	100
Redundancy	10.4	10.5
CC(1/2)	0.999	0.846

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 5.7