5D8R

2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 2 2 21
Unit cell lengths	128.476, 186.340, 200.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.786 - 2.500
R-factor	0.168
Rwork	0.165
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.010
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.850	48.850	2.550
High resolution limit [Å]	2.500	12.990	2.500
Rmerge	0.175	0.034	1.168
Rpim	0.075	0.014	0.554
Total number of observations	537539	3952	24590
Number of reflections	83211
<I/σ(I)>	10.6	36.6	1.5
Completeness [%]	100.0	97.2	100
Redundancy	6.5	6	5.5
CC(1/2)	0.994	0.999	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.4 M sodium malonate