6NKJ

1.3 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with (2R)-2-(phosphonooxy)propanoic acid.

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	CCD
Collection date	2017-07-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 32
Unit cell lengths	120.713, 120.713, 70.614
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.770 - 1.300
R-factor	0.14528
Rwork	0.145
R-free	0.15494
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sg1
RMSD bond length	0.007
RMSD bond angle	1.595
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.049	0.599
Rmeas	0.057	0.712
Rpim	0.029	0.378
Number of reflections	285243	14279
<I/σ(I)>	22.2	2.3
Completeness [%]	99.8	100
Redundancy	3.5	3.3
CC(1/2)		0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	Protein: 11.0 mg/ml, 0.5M Sodium chloride, 0.01M Tris HCl (pH 8.3); Screen: Classics II (B9), 1.8M Ammonium citrate pH=7.0; Cryo: 1.8M Ammonium citrate pH=7.0, 25% Sucrose.