4TOH

1.80A resolution structure of Iron Bound BfrB (C89S, K96C) 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	2013-10-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.73963
Spacegroup name	P 63 2 2
Unit cell lengths	153.993, 153.993, 155.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.230 - 1.800
R-factor	0.1485
Rwork	0.147
R-free	0.17170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.009
RMSD bond angle	1.013
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1701))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.230	48.230	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.121	0.077	1.313
Rpim	0.028	0.018	0.427
Total number of observations	1825740	12803	48010
Number of reflections	99837
<I/σ(I)>	22.3	65.4	1.8
Completeness [%]	99.7	99.2	96.5
Redundancy	18.3	17.3	10.2
CC(1/2)	0.999	0.997	0.701

Crystallization Conditions

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