7ZTF

Penicillium expansum antifungal protein B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	83
Detector technology	PIXEL
Collection date	2019-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 32 2 1
Unit cell lengths	46.332, 46.332, 42.089
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.120 - 1.100
R-factor	0.1172
Rwork	0.116
R-free	0.13830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ha4
RMSD bond length	0.009
RMSD bond angle	1.513
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.125	42.089	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge		0.071	0.077
Rmeas	0.065	0.073	0.079
Rpim	0.017	0.019	0.020
Total number of observations	337920	11468	47390
Number of reflections	21626	763	3112
<I/σ(I)>	40.1	48.1	30.5
Completeness [%]	100.0	100	100
Redundancy	15.6	15	15.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	30% jeffamine M60C, 10% DMSO