5D8Q

2.20A resolution structure of BfrB (L68A) 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	2014-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	117.864, 169.989, 125.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.430 - 2.200
R-factor	0.2052
Rwork	0.202
R-free	0.26270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.012
RMSD bond angle	1.134
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.430	48.430	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.153	0.037	1.212
Total number of observations	869801	5393	43981
Number of reflections	126857
<I/σ(I)>	10.7	36.1	2.1
Completeness [%]	99.0	97.5	98.3
Redundancy	6.9	6.2	7.1
CC(1/2)	0.997	0.999	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	50% (v/v) PEG 200, 100 mM Na Cacodylate, 200 magnesium chloride