5WI5

2.0 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae 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	2017-07-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	84.243, 80.130, 126.511
Unit cell angles	90.00, 95.76, 90.00

Refinement procedure

Resolution	29.290 - 2.000
R-factor	0.22457
Rwork	0.222
R-free	0.26625
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sg1
RMSD bond length	0.010
RMSD bond angle	1.518
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.076	0.756
Rpim	0.040	0.405
Number of reflections	113220	5600
<I/σ(I)>	18.9	2.03
Completeness [%]	100.0	100
Redundancy	4.5	4.4
CC(1/2)		0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: 8.2 mg/ml, 0.01M Tris HCl (pH 8.3); Screen: PACT (B4), 0.01M MIB buffer (pH 7.0), 25% (w/v) PEG 1500.