5D8X

1.50A resolution structure of BfrB (L68A E81A) 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	2015-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 32
Unit cell lengths	125.273, 125.273, 274.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.005 - 1.500
R-factor	0.1533
Rwork	0.152
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.008
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.940	48.940	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.065	0.032	0.768
Total number of observations	3940396	26017	197175
Number of reflections	770346
<I/σ(I)>	13.5	44.9	2.3
Completeness [%]	99.9	99.3	99.8
Redundancy	5.1	5.6	5.2
CC(1/2)	0.999	0.999	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	30% (v/v) 2-methyl-2,4-pentanediol, 100 mM Na acetate, 20 calcium chloride