3LD9

Crystal structure of thymidylate kinase from Ehrlichia chaffeensis at 2.15A resolution

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	2009-12-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9744
Spacegroup name	P 21 21 21
Unit cell lengths	39.170, 144.820, 146.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.370 - 2.150
R-factor	0.18883
Rwork	0.187
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2PBR MODIFIED WITH CCP4 PROGRAM CHAINSAW
RMSD bond length	0.014
RMSD bond angle	1.345
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.079	0.481
Number of reflections	46708
<I/σ(I)>	16.84	3.7
Completeness [%]	100.0	99.9
Redundancy	5.9	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MD PACT SCREEN G8: 100MM BIS-TRIS-PROPANE PH 7.5, 200MM NA-SULPHATE, 20% PEG 3350; EHCHA.01616.A AT 25.5MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K