2O8V

PAPS reductase in a covalent complex with thioredoxin C35A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-17
Detector	ADSC QUANTUM 315
Spacegroup name	C 2 2 21
Unit cell lengths	40.932, 111.153, 153.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.790 - 3.000
R-factor	0.298
Rwork	0.297
R-free	0.30700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sur PDB ENTRY 2TRX
RMSD bond length	0.004
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.789	27.790	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge	0.137	0.063	0.485
Total number of observations		312	2528
Number of reflections	7334
<I/σ(I)>	4.7	8.2	1.4
Completeness [%]	99.7	88.5	100
Redundancy	4.6	3.5	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	10% PEG3400, 0.2M Potassium dihydrogen phosphate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 291K