5D8Y

2.05A resolution structure of iron bound BfrB (L68A 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	2015-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 32
Unit cell lengths	125.845, 125.845, 272.518
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.748 - 2.050
R-factor	0.1531
Rwork	0.151
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.010
RMSD bond angle	0.981
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.750	48.750	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.108	0.062	0.709
Total number of observations	1491879	10114	67366
Number of reflections	302900
<I/σ(I)>	11.1	34.3	2.1
Completeness [%]	100.0	98.2	99.9
Redundancy	4.9	5.6	4.5
CC(1/2)	0.996	0.996	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	30% (v/v) 2-methyl-2,4-pentanediol, 100 mM Na acetate, 20 calcium chloride