4KNL

Crystal structure of Staphylococcus aureus hydrolase AmiA in complex with its ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00605
Spacegroup name	P 1 21 1
Unit cell lengths	67.810, 82.830, 77.430
Unit cell angles	90.00, 96.18, 90.00

Refinement procedure

Resolution	48.209 - 1.550
R-factor	0.1725
Rwork	0.171
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4knk
RMSD bond length	0.012
RMSD bond angle	1.382
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	1.590
High resolution limit [Å]	1.550	1.550
Number of reflections	122961
<I/σ(I)>	13.9	1.7
Completeness [%]	99.1	98.1
Redundancy	3.6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1 M MES/imidazole, pH 6.5, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate, 0.02 M racemic sodium/potassium tartrate, 0.02 M sodium oxamate, 12.5% w/v PEG1000, 12.5% w/v PEG3350, 12.5% w/v MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K