6CN1

2.75 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Pseudomonas putida in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium

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	2017-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	128.615, 148.119, 164.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.950 - 2.750
R-factor	0.21167
Rwork	0.210
R-free	0.25179
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bq2
RMSD bond length	0.007
RMSD bond angle	1.202
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.750	2.750
Rmerge	0.136	0.791
Rmeas	0.148	0.863
Rpim	0.058	0.342
Number of reflections	82344	3999
<I/σ(I)>	13	2.2
Completeness [%]	99.4	98.2
Redundancy	6.4	6.3
CC(1/2)		0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	292	Protein: 1.4 mg/ml, 0.5 Sodium chloride, 0.01M Tris pH 8.3, Screen: PACT (B10), 0.2M Magnesium chloride, 0.1M MES buffer pH 6.0, 20% (w/v) PEG 6000