4TO9

2.0A resolution structure of 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	125.726, 203.355, 208.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 2.000
R-factor	0.1712
Rwork	0.169
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.010
RMSD bond angle	0.975
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_1450)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.390	49.390	2.030
High resolution limit [Å]	2.000	10.950	2.000
Rmerge	0.121	0.043	0.815
Rpim	0.052	0.017	0.408
Total number of observations	2270196	16223	77503
Number of reflections	356578
<I/σ(I)>	10.8	29.7	1.7
Completeness [%]	99.7	98.7	94.1
Redundancy	6.4	6.8	4.7
CC(1/2)	0.996	0.997	0.609

Crystallization Conditions

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