4TOC

2.25A resolution structure of Iron Bound BfrB (Q151L) 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	2010-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.73964
Spacegroup name	P 21 21 21
Unit cell lengths	125.591, 203.221, 207.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.350 - 2.250
R-factor	0.1558
Rwork	0.154
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.011
RMSD bond angle	1.023
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1450))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.350	49.350	2.290
High resolution limit [Å]	2.250	12.320	2.250
Rmerge	0.141	0.078	0.967
Rpim	0.057	0.032	0.403
Total number of observations	1749112	11332	82873
Number of reflections	250626
<I/σ(I)>	12.2	30.9	2.4
Completeness [%]	100.0	98.3	100
Redundancy	7	6.7	6.7
CC(1/2)	0.996	0.993	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	35% (v/v) MPD, 0.1M MES, 0.2M Lithium Sulfate