7K5F

1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-50

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	2019-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	129.582, 194.445, 203.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.610 - 1.950
R-factor	0.1804
Rwork	0.178
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d8o
RMSD bond length	0.010
RMSD bond angle	0.940
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]	48.610	48.610	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.087	0.030	1.037
Total number of observations	1261509	8142	63661
Number of reflections	183439	1227	8948
<I/σ(I)>	14.2	48.5	2
Completeness [%]	99.0	98.5	98.1
Redundancy	6.9	6.6	7.1
CC(1/2)	0.999	0.999	0.767

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