7ZW2

Penicillium expansum antifungal protein B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-10-21
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.87313
Spacegroup name	P 32 2 1
Unit cell lengths	46.292, 46.292, 42.366
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.090 - 1.200
R-factor	0.1388
Rwork	0.137
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ztf
RMSD bond length	0.011
RMSD bond angle	1.522
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.090	42.366	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.049	0.556
Rmeas	0.092	0.052	0.605
Rpim	0.030	0.017	0.235
Total number of observations	148926	5265	14730
Number of reflections	16814	605	2390
<I/σ(I)>	12.1	35.3	2.5
Completeness [%]	99.9	100	99.4
Redundancy	8.9	8.7	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	30% PEG 400, 0.1M Hepes pH 7.5, 0.2M MgCl2