7ZVH

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	2021-09-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87313
Spacegroup name	P 32 2 1
Unit cell lengths	46.712, 46.712, 42.176
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.450 - 1.200
R-factor	0.1366
Rwork	0.135
R-free	0.15500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ztf
RMSD bond length	0.011
RMSD bond angle	1.539
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]	40.454	42.176	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.045	0.535
Rmeas	0.078	0.048	0.582
Rpim	0.026	0.016	0.223
Total number of observations	151614	5322	15933
Number of reflections	17032	610	2440
<I/σ(I)>	13.1	37.7	2.7
Completeness [%]	100.0	99.9	99.8
Redundancy	8.9	8.7	6.5

Crystallization Conditions

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