7CXW

Structural insights into novel mechanisms of inhibition of the major b-carbonic anhydrase CafB from the pathogenic fungus Aspergillus fumigatus (C116 flipped 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	2019-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97926
Spacegroup name	P 32 2 1
Unit cell lengths	118.812, 118.812, 68.074
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.080 - 2.200
R-factor	0.1762
Rwork	0.174
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o1k
RMSD bond length	0.009
RMSD bond angle	1.499
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	0.141	0.058	0.743
Rmeas	0.150	0.061	0.807
Rpim	0.049	0.020	0.313
Total number of observations	246179
Number of reflections	27978	2934	2745
<I/σ(I)>	5.3
Completeness [%]	99.9	100	99.4
Redundancy	8.8	9.5	6.4
CC(1/2)		0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M Tris-HCl pH 7.0-8.5 28-30% (w/v) polyethylene glycol 2000 (PEG2000) 0.1 M magnesium acetate