3I06

Crystal structure of cruzain covalently bound to a purine nitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	82.967, 82.967, 101.895
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.480 - 1.100
R-factor	0.12
Rwork	0.119
R-free	0.14200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1me3
RMSD bond length	0.021
RMSD bond angle	2.016
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.480	41.560	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge	0.052	0.026	0.407
Total number of observations		39219	33823
Number of reflections	77795
<I/σ(I)>	8.399	16.6	1.9
Completeness [%]	92.7	99.9	65.1
Redundancy	11.6	13.2	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M Tris, 2.0 M NH4H2PO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K