5XB2

ADP-Mg-F-dTMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97372
Spacegroup name	P 1
Unit cell lengths	42.620, 52.990, 54.019
Unit cell angles	88.90, 90.83, 70.53

Refinement procedure

Resolution	49.944 - 2.161
R-factor	0.1985
Rwork	0.195
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pbr
RMSD bond length	0.007
RMSD bond angle	1.009
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.000	2.280
High resolution limit [Å]	2.160	2.160
Rmerge	0.200	0.600
Number of reflections	23220	3080
<I/σ(I)>	7	3.2
Completeness [%]	97.3	88.9
Redundancy	4	3.9
CC(1/2)	0.944	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	295	0.2M Ammonium citrate tribasic, 20% w/v Polyethylene glycol 3350