5U4H

1.05 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Acinetobacter baumannii in Covalently Bound Complex with (2R)-2-(phosphonooxy)propanoic Acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	76.289, 70.085, 78.109
Unit cell angles	90.00, 110.05, 90.00

Refinement procedure

Resolution	19.960 - 1.050
R-factor	0.16226
Rwork	0.162
R-free	0.17561
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bq2
RMSD bond length	0.008
RMSD bond angle	1.458
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.070
High resolution limit [Å]	1.050	1.050
Rmerge	0.064	0.625
Number of reflections	357259
<I/σ(I)>	16.9	2.5
Completeness [%]	99.5	99.4
Redundancy	4	3.8
CC(1/2)		0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: 17.2 mg/ml, 0.5M Sodium chloride, 0.01M Tris-HCL (pH 8.3); Screen: JCSG+ (F8), 2.1M DL-Malic acid (pH 7.0); Cryo: 4M Sodium formate.