3MNG

wild type human PrxV with DTT bound as a competitive inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-18
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	P 41 21 2
Unit cell lengths	67.313, 67.313, 123.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.000 - 1.450
R-factor	0.11422
Rwork	0.113
R-free	0.13618
Structure solution method	Rigid body refinement of starting model
Starting model (for MR)	pdb code 1HD2 with benzoate removed
RMSD bond length	0.012
RMSD bond angle	2.726
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.000	1.530
High resolution limit [Å]	1.450	1.450
Number of reflections	48609
<I/σ(I)>	30.9	6.9
Completeness [%]	100.0	100
Redundancy	36.7	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	Reservoir contained 1.6 M ammonium sulfate, 0.1 M sodium citrate, 0.2 M sodium/potassium tartrate. Protein was stored at 0.8 mM with 10 mM DTT., pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K