3HA1

Alanine racemase from Bacillus Anthracis (Ames)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-11-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	49.624, 141.271, 60.124
Unit cell angles	90.00, 103.11, 90.00

Refinement procedure

Resolution	32.790 - 1.950
R-factor	0.161
Rwork	0.160
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sft
RMSD bond length	0.017
RMSD bond angle	1.459
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.790	32.790	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.029	0.017	0.156
Total number of observations		5356	12217
Number of reflections	53396
<I/σ(I)>	14.526	29.1	4.6
Completeness [%]	91.3	88.4	67.1
Redundancy	2.8	3.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	18 %PEG 8000, 0.2 M Sodium acetate, 0.1 M Sodium Cacodylate, 0.01 M GSH (L-Glutathione reduced), 0.01 M GSSG (L-Glutathione oxidized), pH 6.5, vapor diffusion, temperature 277K