3AH5

Crystal Structure of flavin dependent thymidylate synthase ThyX from helicobacter pylori complexed with FAD and dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-05-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	0.97898
Spacegroup name	C 1 2 1
Unit cell lengths	221.920, 49.430, 143.020
Unit cell angles	90.00, 98.84, 90.00

Refinement procedure

Resolution	55.630 - 2.500
Rwork	0.194
R-free	0.24600
RMSD bond length	0.008
RMSD bond angle	1.334
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.641	55.640	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.107	0.054	0.393
Total number of observations		12504	59157
Number of reflections	53927
<I/σ(I)>		9.8	1.8
Completeness [%]	100.0	99.8	100
Redundancy	7.5	6.8	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7	298	2.4M ammonium sulfate, 100mM HEPES pH7.0, hanging drop, temperature 298K