6CL0

Human caspase-3 in complex with Ac-ATS009-KE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	67.103, 84.140, 96.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.070 - 1.500
R-factor	0.1414
Rwork	0.140
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jje
RMSD bond length	0.017
RMSD bond angle	1.523
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((dev_2747: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.067	0.790
Rmeas	0.076	0.838
Rpim	0.031	0.314
Number of reflections	40755	1309
<I/σ(I)>	28.6	3.9
Completeness [%]	92.6	60.2
Redundancy	7.6	6.7
CC(1/2)		0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	1:1 dilution with 0.10 M sodium citrate, pH 5.0, 13.6 % PEG6000, 0.010 M DTT, 0.02% NaN3