3NH8

Crystal structure of murine aminoacylase 3 in complex with N-acetyl-S-1,2-dichlorovinyl-L-cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 62
Unit cell lengths	93.407, 93.407, 97.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.132 - 2.802
R-factor	0.1776
Rwork	0.175
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.470
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.154	0.097	0.480
Number of reflections	11756
<I/σ(I)>	8.3
Completeness [%]	98.2	96.2	98
Redundancy	4.2	4.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	15% PEG 4000, 0.1M Sodium cacodylate, pH 5.0, vapor diffusion, hanging drop, temperature 293K