4MUT

Crystal structure of vancomycin resistance D,D-dipeptidase/D,D-pentapeptidase VanXYc D59S mutant in complex with D-Alanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-02-17
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97857
Spacegroup name	P 1
Unit cell lengths	44.674, 45.214, 63.014
Unit cell angles	86.69, 77.20, 63.88

Refinement procedure

Resolution	34.567 - 2.250
R-factor	0.1619
Rwork	0.161
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f78
RMSD bond length	0.009
RMSD bond angle	1.129
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.130	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.090	0.573
Number of reflections	20150
<I/σ(I)>	10.3	2.4
Completeness [%]	98.5	97.7
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	273	0.1 M magnesium chloride, 0.05 M MES, 20% PEG 8K, 2.5 mM acetyl-L-Lys-D-Ala-D-Ala, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 273K