2Q0L

Helicobacter pylori thioredoxin reductase reduced by sodium dithionite in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9393
Spacegroup name	P 1 21 1
Unit cell lengths	50.451, 99.455, 64.765
Unit cell angles	90.00, 97.94, 90.00

Refinement procedure

Resolution	64.150 - 1.450
R-factor	0.168
Rwork	0.167
R-free	0.19300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.495
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.150	64.150	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.057	0.065	0.190
Total number of observations		11509	31734
Number of reflections	105645
<I/σ(I)>	5.2	6.2	3.6
Completeness [%]	94.5	98.2	69.7
Redundancy	3.5	3.2	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	22% PEG 3350, 0.1M MIB pH 6.0, 8mM pentaethylene glycol monooctyl ether, EVAPORATION, temperature 293K, VAPOR DIFFUSION, HANGING DROP