7CXY

Structural insights into novel mechanisms of inhibition of the major b-carbonic anhydrase CafB from the pathogenic fungus Aspergillus fumigatus (zinc-bound form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 32 2 1
Unit cell lengths	119.862, 119.862, 67.587
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.880 - 2.200
R-factor	0.1858
Rwork	0.184
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o1k
RMSD bond length	0.010
RMSD bond angle	1.679
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.200	0.100	1.469
Rmeas	0.270	0.104	1.561
Rpim	0.077	0.029	0.519
Total number of observations	347292
Number of reflections	28654	3000	2823
<I/σ(I)>	3.8
Completeness [%]	100.0	100	100
Redundancy	12.1	12.6	8.4
CC(1/2)		0.992	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M sodium citrate pH 4-5 1.7-2.0 M sodium chloride 10 mM Tris(2-carboxyethyl)phosphine hydrochloride (TCEP)