9NHT

Crystal structure of structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-35

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-30
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	129.970, 194.956, 203.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.130 - 1.850
R-factor	0.1589
Rwork	0.158
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.902
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5421: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.740	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.149	1.899
Rmeas	0.155	1.974
Rpim	0.042	0.538
Total number of observations	3021813	143077
Number of reflections	218546	10731
<I/σ(I)>	13.3	1.6
Completeness [%]	100.0
Redundancy	13.8	13.3
CC(1/2)	0.999	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	30% v/v PEG200, 100 mM sodium acetate, pH 4.5, 100 mM sodium chloride