5UGJ

Crystal structure of HTPA Reductase from neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	110
Detector technology	CCD
Collection date	2013-05-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	69.866, 66.748, 133.535
Unit cell angles	90.00, 105.12, 90.00

Refinement procedure

Resolution	47.440 - 2.700
R-factor	0.2088
Rwork	0.206
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1arz
RMSD bond length	0.014
RMSD bond angle	1.724
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.440	47.440	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.088	0.028	0.411
Number of reflections	30159
<I/σ(I)>	7.3
Completeness [%]	92.0	99.6	93.8
Redundancy	2.9	2.9	2.8
CC(1/2)	0.992	0.996	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.03 mM CaCl2, 0.03 mM MgCl2, 20% v/v PEG 500 MME, 10% w/v PEG 20000, and 0.1 M Trizma/BICINE pH 8.5