4TOD

2.05A resolution structure of 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	2011-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	125.678, 203.538, 206.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.060 - 2.050
R-factor	0.1552
Rwork	0.153
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.016
RMSD bond angle	1.265
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: dev_1439))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.410	49.410	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.117	0.028	0.951
Rpim	0.048	0.012	0.397
Total number of observations	2240862	14500	106352
Number of reflections	328340
<I/σ(I)>	13.1	44.1	2.2
Completeness [%]	99.5	98.1	98.9
Redundancy	6.8	6.6	6.6
CC(1/2)	0.998	0.999	0.710

Crystallization Conditions

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