6CKZ

Human caspase-3 in complex with Ac-DW3-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	2017-04-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.98
Spacegroup name	I 2 2 2
Unit cell lengths	67.095, 83.892, 95.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.946 - 1.500
R-factor	0.1541
Rwork	0.153
R-free	0.17140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jje
RMSD bond length	0.007
RMSD bond angle	1.985
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	0.051	0.351
Rmeas	0.069	0.509
Rpim	0.027	0.228
Number of reflections	41773	1635
<I/σ(I)>	28.2	2.6
Completeness [%]	95.8	75.8
Redundancy	6.3	4.6
CC(1/2)		0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	295	1:1 dilution with 0.10 M sodium citrate, pH 5.4, 15.2 % PEG6000, 0.010 M DTT, 0.02% NaN3.