4C5A

The X-ray crystal structures of D-alanyl-D-alanine ligase in complex ADP and D-cycloserine phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	53.790, 97.510, 109.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 1.650
R-factor	0.20634
Rwork	0.205
R-free	0.23726
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iow
RMSD bond length	0.014
RMSD bond angle	1.603
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.080	0.660
Number of reflections	70170
<I/σ(I)>	23.8	2.1
Completeness [%]	99.8	99.7
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1