7COJ

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	66.921, 87.953, 144.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.480 - 2.000
R-factor	0.1631
Rwork	0.161
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o1k
RMSD bond length	0.010
RMSD bond angle	1.688
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	0.079	0.054	0.306
Rmeas	0.085	0.059	0.330
Rpim	0.032	0.023	0.123
Total number of observations	417852
Number of reflections	58640	6117	5764
<I/σ(I)>	12.8
Completeness [%]	99.9	98.6	100
Redundancy	7.1	6.5	7.2
CC(1/2)		0.997	0.975

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