4HI4

Crystal structure of the 5-coordinate ferric heme-binding PAS domain of Aer2 from P. aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	200
Detector technology	CCD
Collection date	2010-07-09
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97720
Spacegroup name	P 21 21 21
Unit cell lengths	67.365, 67.435, 117.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.376 - 2.304
R-factor	0.2297
Rwork	0.228
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.229
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.074	0.038	0.320
Number of reflections	24384
<I/σ(I)>	11
Completeness [%]	99.9	99.2	100
Redundancy	6.5	5.9	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	5-20% PEG 4000, 0.2M sodium acetate, 0.1M Tris, pH 8.5-9.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K