7O9P

Crystal structure of the Awp3b (adhesin-like wall protein 3b) A-domain from Candida glabrata showing a gadolinium cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.71237
Spacegroup name	H 3 2
Unit cell lengths	144.397, 144.397, 113.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.420 - 1.990
R-factor	0.1705
Rwork	0.169
R-free	0.20990
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.689
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.200	84.200	2.050
High resolution limit [Å]	1.990	8.940	2.000
Rmerge	0.104	0.067	0.549
Rmeas	0.107	0.069	0.567
Rpim	0.025	0.016	0.138
Total number of observations		7734	36643
Number of reflections	30650	387	2229
<I/σ(I)>	18.8	61.2	4.9
Completeness [%]	99.8	100	99.4
Redundancy	18.2	20	16.4
CC(1/2)	0.998	0.995	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M magnesium chloride, 0.1 M Tris pH 7.0, 3.0 M sodium chloride crystals soaked with 50 mM gadolinium (III) acetate