4JR2

Human procaspase-7/caspase-7 heterodimer bound to Ac-DEVD-CMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 21 21 21
Unit cell lengths	58.493, 88.663, 88.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.867 - 1.650
R-factor	0.1629
Rwork	0.161
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f1j
RMSD bond length	0.007
RMSD bond angle	1.104
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.055	0.024	0.594
Number of reflections	55958
<I/σ(I)>	19.2		2.1
Completeness [%]	99.3	98.5	98.7
Redundancy	3.4	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	10 mM Tris, pH 8.0, 2 mM DTT, 50 mM sodium chloride, 200 mM sodium/potassium phosphate, 100 mM Bis-Tris propane, pH 6.5, 20% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K