3V9P

Crystal structure of Thymidylate kinase from Burkholderia thailandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	68.130, 77.970, 84.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.1833
Rwork	0.181
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ld9
RMSD bond length	0.012
RMSD bond angle	1.451
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.091	0.023	0.527
Number of reflections	35693	462	2454
<I/σ(I)>	15.47	56.82	2.3
Completeness [%]	99.2	98.9	93.8
Redundancy	5.96		2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290	EBS Wizard 3/4 screen h6: 30% MPD, 25% PEG 1500, 100mM HOAc/NAOAC; protein ButhA.01616.a.A1 PS01176 at 56.3 mg/ml, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K