3OO2

2.37 Angstrom resolution crystal structure of an alanine racemase (alr) from Staphylococcus aureus subsp. aureus COL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	47.735, 118.310, 129.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.590 - 2.370
R-factor	0.20259
Rwork	0.200
R-free	0.25683
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Balbes model
RMSD bond length	0.014
RMSD bond angle	1.567
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	BALBES
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.410
High resolution limit [Å]	2.370	2.370
Rmerge	0.077	0.572
Number of reflections	30323
<I/σ(I)>	18.36	2.66
Completeness [%]	99.6	100
Redundancy	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	7.6 mg/mL protein in 10 mM Tris/HCl pH 8.3, 0.5 M NaCl, 5 mM BME. Crystals grew from 0.1 M MIB buffer pH 5.0, 25 % (w/v) PEG1500 (The PACT suite condition #14), VAPOR DIFFUSION, SITTING DROP, temperature 295K