3V8H

Crystal structure of Thymidylate Synthase from Burkholderia thailandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	59.060, 107.690, 117.240
Unit cell angles	90.00, 98.06, 90.00

Refinement procedure

Resolution	49.510 - 1.650
R-factor	0.177
Rwork	0.175
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tis
RMSD bond length	0.013
RMSD bond angle	1.506
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.510		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.061	0.026	0.530
Number of reflections	166030	1880	11735
<I/σ(I)>	14.95	37.9	2.5
Completeness [%]	95.3	92.7	91.4
Redundancy	4.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Internal tracking number 225920_a2. JCSG well A2. 0.1M Ammonium Citric / Citric Acid pH 5.5, 20% w/v PEG 3,000, 25% Ethylene Glycol as Cryo. Protein ButhA.01181.a.A1 PS01191 51.93mg/ml., vapor diffusion, sitting drop, temperature 290K