6NLJ

1.65 A resolution structure of Apo BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 12)

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)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	129.291, 195.014, 203.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.091 - 1.650
R-factor	0.1563
Rwork	0.155
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is7
RMSD bond length	0.008
RMSD bond angle	0.869
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.600	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.071	1.131
Total number of observations	2058004
Number of reflections	305152	15002
<I/σ(I)>	15.7
Completeness [%]	100.0	100
Redundancy	6.7	6.8
CC(1/2)	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	8% (w/v) PEG 8000, 0.1M sodium acetate