3NVS

1.02 Angstrom resolution crystal structure of 3-phosphoshikimate 1-carboxyvinyltransferase from Vibrio cholerae in complex with shikimate-3-phosphate (partially photolyzed) and glyphosate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.82648
Spacegroup name	P 1 21 1
Unit cell lengths	43.866, 87.484, 49.994
Unit cell angles	90.00, 105.26, 90.00

Refinement procedure

Resolution	14.890 - 1.021
R-factor	0.11525
Rwork	0.114
R-free	0.13767
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g6s
RMSD bond length	0.011
RMSD bond angle	1.542
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.040
High resolution limit [Å]	1.020	1.020
Rmerge	0.044	0.391
Number of reflections	178530
<I/σ(I)>	16.3	2.2
Completeness [%]	97.2	95.5
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	Protein: 4.0 mGr/mL, 0.25M Sodium cloride, 0.01M Tris-HCl (pH 8.3), 2mM Glyphosate, 1mM Shikimate-3-phosphate; Screen: Classics II (G12), 0.2M Magnesium chloride, 0.1M HEPES (pH 7.5), 25% (w/v) PEG3350., VAPOR DIFFUSION, SITTING DROP, temperature 295K