7CXX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	80
Detector technology	CCD
Collection date	2018-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97926
Spacegroup name	P 32 2 1
Unit cell lengths	119.853, 119.853, 68.456
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.530 - 2.000
R-factor	0.2268
Rwork	0.225
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o1k
RMSD bond length	0.009
RMSD bond angle	1.554
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	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.070	0.052	0.464
Rmeas	0.074	0.056	0.487
Rpim	0.024	0.020	0.146
Total number of observations	405153
Number of reflections	38137	3658	3802
<I/σ(I)>	17.1
Completeness [%]	99.0	91.2	100
Redundancy	10.6	8.7	11
CC(1/2)		0.996	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M sodium acetate pH 4.0-4.5 1.2-1.6 M ammonium sulfate