3N2I

2.25 Angstrom resolution crystal structure of a thymidylate kinase (tmk) from Vibrio cholerae O1 biovar eltor str. N16961 in complex with thymidine

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	2010-04-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	I 41 2 2
Unit cell lengths	92.600, 92.600, 231.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.640 - 2.250
R-factor	0.20846
Rwork	0.206
R-free	0.26109
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lv8
RMSD bond length	0.017
RMSD bond angle	1.844
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]	30.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.059	0.502
Number of reflections	24340
<I/σ(I)>	40.13	6.3
Completeness [%]	99.9	100
Redundancy	14.6	14.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	7.0 mg/mL protein in 10 mM Tris/HCl pH 8.3 0.25 M NaCl, 5 mM BME. Crystallization condition is The PACT Suite (#34). Crystals grew from 1:1 v/v drop, VAPOR DIFFUSION, SITTING DROP, temperature 295K