4TOE

2.20A resolution structure of Iron Bound BfrB (D34F) 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	2011-11-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.73769
Spacegroup name	P 21 21 21
Unit cell lengths	125.493, 203.403, 207.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.390 - 2.200
R-factor	0.1513
Rwork	0.149
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.010
RMSD bond angle	0.985
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: dev_1450))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.390	49.390	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.078	0.058	0.284
Rpim	0.034	0.025	0.214
Total number of observations	1490791	10806	22776
Number of reflections	257692
<I/σ(I)>	18.1	41.8	3.4
Completeness [%]	96.3	98.5	71.8
Redundancy	5.8	6	2.4
CC(1/2)	0.998	0.998	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	35% (v/v) MPD, 0.1M MES, 0.2M Lithium Sulfate