4XBJ

Y274F alanine racemase from E. coli inhibited by l-ala-p

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2014-11-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 6
Unit cell lengths	147.978, 147.978, 163.578
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.900 - 2.250
R-factor	0.16914
Rwork	0.167
R-free	0.20217
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wr3
RMSD bond length	0.008
RMSD bond angle	1.142
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.910	2.290
High resolution limit [Å]	2.250	2.250
Rpim	0.088	0.432
Number of reflections	95615
<I/σ(I)>	10.7	2
Completeness [%]	99.7	97
Redundancy	11.4	10.2
CC(1/2)	0.992	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M HEPES pH 7.0, 1.6 M ammonium sulfate