7K5G

1.95 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-28

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	2019-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	129.739, 194.791, 202.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.750 - 1.950
R-factor	0.1593
Rwork	0.158
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d8o
RMSD bond length	0.010
RMSD bond angle	0.905
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17rc2_3615)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	48.700	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.108	0.033	1.047
Total number of observations	1248238	7926	63602
Number of reflections	185188	1222	9139
<I/σ(I)>	13.5	45.4	2.2
Completeness [%]	100.0	98.3	100
Redundancy	6.7	6.5	7
CC(1/2)	0.998	0.999	0.761

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