5D8S

2.55A resolution structure of BfrB (E85A) 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	2015-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 42 21 2
Unit cell lengths	205.556, 205.556, 115.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 2.550
R-factor	0.1836
Rwork	0.180
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.010
RMSD bond angle	1.018
Data reduction software	XDS
Data scaling software	Aimless (0.5.2)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (dev_1966)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.980	48.980	2.600
High resolution limit [Å]	2.550	13.250	2.550
Rmerge	0.215	0.041	1.435
Rpim	0.075	0.016	0.495
Total number of observations	733536	4826	41214
Number of reflections	80992
<I/σ(I)>	10.3	38.2	1.7
Completeness [%]	100.0	96.9	100
Redundancy	9.1	7.3	9.4
CC(1/2)	0.994	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	15% (v/v) PEG 550MME, 100 mM MES