7K5H

1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-66

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	2020-08-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	129.500, 194.495, 202.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.780 - 1.900
R-factor	0.1594
Rwork	0.158
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d8o
RMSD bond length	0.009
RMSD bond angle	0.879
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (dev_3959)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.620	48.620	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.105	0.047	0.998
Total number of observations	1378627	8491	69341
Number of reflections	200059	1337	9856
<I/σ(I)>	11.5	29.1	2.2
Completeness [%]	100.0	98.6	99.9
Redundancy	6.9	6.4	7
CC(1/2)	0.998	0.997	0.781

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