4EJF

Allosteric peptides that bind to a caspase zymogen and mediate caspase tetramerization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	80
Detector technology	CCD
Collection date	2009-08-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	128.299, 105.692, 91.924
Unit cell angles	90.00, 106.61, 90.00

Refinement procedure

Resolution	58.933 - 2.647
R-factor	0.1907
Rwork	0.188
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nr2
RMSD bond length	0.003
RMSD bond angle	0.726
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (dev_713)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.148	80.148	2.790
High resolution limit [Å]	2.640	8.370	2.640
Rmerge		0.021	0.456
Total number of observations		4052	18785
Number of reflections	34281
<I/σ(I)>	11.1	26.6	1.7
Completeness [%]	99.7	99.3	99.8
Redundancy	3.7	3.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	292.15	20% (w/v) PEG3350, 0.2 M NaThiocyanate pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 292.15K