5D8P

2.35A resolution structure of iron bound BfrB (wild-type, C2221 form) 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	2015-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 2 2 21
Unit cell lengths	131.296, 196.077, 202.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.019 - 2.350
R-factor	0.1728
Rwork	0.170
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.011
RMSD bond angle	1.086
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.020	49.020	2.390
High resolution limit [Å]	2.350	12.870	2.350
Rmerge	0.151	0.065	1.247
Rpim	0.064	0.027	0.530
Total number of observations	706154	4650	34241
Number of reflections	108455
<I/σ(I)>	11.6	34.9	2
Completeness [%]	100.0	98	100
Redundancy	6.5	6.3	6.4
CC(1/2)	0.996	0.998	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	30% (v/v) PEG 200, 100 mM Na acetate, 200 sodium chloride