7K5E

1.75 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor JAG-5-7

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	129.852, 194.284, 203.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.360 - 1.750
R-factor	0.1832
Rwork	0.182
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d8o
RMSD bond length	0.009
RMSD bond angle	0.893
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]	48.570	48.570	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.108	0.065	1.022
Total number of observations	1740410	11405	85477
Number of reflections	256167	1703	12610
<I/σ(I)>	10.1	25.9	1.8
Completeness [%]	100.0	99	100
Redundancy	6.8	6.7	6.8
CC(1/2)	0.997	0.996	0.787

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