2ZZ0

Crystal structure of human thioredoxin reductase I (SeCys 498 Cys)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	121.086, 135.414, 345.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.223
Rwork	0.220
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cfy
RMSD bond length	0.020
RMSD bond angle	2.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.069	0.438
Number of reflections	66151
<I/σ(I)>	16.2	1.9
Completeness [%]	93.9	94.1
Redundancy	4.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	5% PEG 3350, 0.005M magnesium Sulfate, 0.05M MES, pH 6.0, 20% 1,6 Hexanediol (0.001mL), VAPOR DIFFUSION, SITTING DROP, temperature 298K