6NLI

1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11)

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	2017-04-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	129.546, 194.227, 202.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.222 - 1.900
R-factor	0.1675
Rwork	0.166
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d8o
RMSD bond length	0.009
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.560	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.106	1.102
Total number of observations	1337641
Number of reflections	199628	9820
<I/σ(I)>	13.8
Completeness [%]	100.0	100
Redundancy	6.7	6.9
CC(1/2)	0.998	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	30% (v/v) PEG 200, 0.1M sodium acetate, 0.1M NaCl