4TOA

1.95A resolution structure of Iron Bound BfrB (N148L) 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	2010-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.74013
Spacegroup name	P 21 21 21
Unit cell lengths	125.324, 203.287, 207.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.360 - 1.950
R-factor	0.1571
Rwork	0.155
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.017
RMSD bond angle	0.956
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1497))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.360	49.360	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.140	0.069	0.929
Rpim	0.046	0.023	0.336
Total number of observations	3760949	25835	138894
Number of reflections	373157
<I/σ(I)>	14.7	44.2	2.2
Completeness [%]	97.7	98.9	91.5
Redundancy	10.1	10.1	8.1
CC(1/2)	0.996	0.989	0.712

Crystallization Conditions

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