6GWU

Carbonic anhydrase CaNce103p from Candida albicans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	69.363, 90.280, 167.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.940 - 2.200
R-factor	0.2412
Rwork	0.241
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o1j
RMSD bond length	0.019
RMSD bond angle	1.569
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940	45.940	2.330
High resolution limit [Å]	2.200	6.540	2.200
Rmerge	0.165	0.027	2.328
Rmeas	0.187	0.031	2.625
Number of reflections	53038	2190	8439
<I/σ(I)>	8.25	38.36	0.83
Completeness [%]	98.1	97.6	98.2
Redundancy	4.478	4.107	4.571
CC(1/2)	0.997	0.999	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.2 M ammonium acetate or 0.2 M magnesium chloride, 0.1 M Bis-Tris, pH 5.5, 25% (w/v) PEG 3350 or 45% (w/v) MPD.