4XUI

Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669)

Replaces:  4PI4

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]	293
Detector technology	CCD
Collection date	2012-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 32
Unit cell lengths	101.200, 101.200, 64.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.504 - 2.508
R-factor	0.1627
Rwork	0.160
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kku
RMSD bond length	0.009
RMSD bond angle	1.247
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1779))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.500
Rmerge	0.096
Number of reflections	25397
<I/σ(I)>	14.9
Completeness [%]	99.1
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.6 M Ammonium Sulfate, 0.1 M Sodium chloride and 0.1 M HEPES