1VQV

Crystal Structure of Thiamine Monophosphate Kinase (thil) from Aquifex Aeolicus

Replaces:  1YAW

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-21
Detector	ADSC QUANTUM 315
Spacegroup name	P 43
Unit cell lengths	65.580, 65.580, 192.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.650
R-factor	0.238
Rwork	0.238
R-free	0.26000
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.641
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE (& SHARP)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.650	2.650
Number of reflections	23450
<I/σ(I)>	21.7
Completeness [%]	99.2	99.8
Redundancy	14.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	Ammonium dihydrogen phosphate, Sodium citrate, pH 5.60, VAPOR DIFFUSION, SITTING DROP, temperature 298K