3Q12

Pantoate-beta-alanine ligase from Yersinia pestis in complex with pantoate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 1
Unit cell lengths	44.730, 77.054, 98.757
Unit cell angles	100.67, 95.33, 94.43

Refinement procedure

Resolution	36.690 - 1.580
R-factor	0.1519
Rwork	0.150
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q10
RMSD bond length	0.018
RMSD bond angle	1.668
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.700	50.000	1.610
High resolution limit [Å]	1.580	4.290	1.580
Rmerge	0.042	0.038	0.267
Number of reflections	153768
<I/σ(I)>	17.2		2.94
Completeness [%]	87.4	98.9	41.7
Redundancy	2.1	2.2	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.1 M Bis-Tris, 20% PEG-5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K