7COI

Crystal structure of the b-carbonic anhydrase CafA of the fungal pathogen Aspergillus fumigatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	80
Detector technology	CCD
Collection date	2019-03-09
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 2 21 21
Unit cell lengths	66.656, 88.713, 144.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 1.800
R-factor	0.1741
Rwork	0.172
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o1k
RMSD bond length	0.011
RMSD bond angle	1.626
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.093	0.053	0.705
Rmeas	0.100	0.058	0.760
Rpim	0.037	0.023	0.281
Total number of observations	579711
Number of reflections	80179	4241	3946
<I/σ(I)>	9
Completeness [%]	99.9	98.2	100
Redundancy	7.2	6.4	7.2
CC(1/2)		0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M MES (or Tris-HCl) pH 6.0-7.5 24-30% (w/v) PEG2000MME 0.2-0.4 M sodium acetate