6R5H

Major aspartyl peptidase 1 from C. neoformans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	97.422, 112.058, 91.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 1.750
R-factor	0.1814
Rwork	0.180
R-free	0.21000
RMSD bond length	0.013
RMSD bond angle	1.584
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]	48.710	48.710	1.860
High resolution limit [Å]	1.750	5.220	1.750
Rmerge	0.134	0.044	1.204
Rmeas	0.148	0.049	1.397
Total number of observations	264390
Number of reflections	48515	2034	6339
<I/σ(I)>	10.25	34.67	0.97
Completeness [%]	95.8	99.1	78.2
Redundancy	5.45	5.551	3.677
CC(1/2)	0.997	0.998	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	MayI(17-434)-Avi (83 mg/mL) in 50 mM sodium acetate, pH 5.0, 100 mM sodium chloride in equal volume with reservoir solution 200 mM lithium sulfate, 45% (v/v) PEG-400, 100 mM NaOAc pH 4.5