6R61

Major aspartyl peptidase 1 from C. neoformans in complex with Inhibitor LP258

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-11
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	97.170, 113.390, 91.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.780 - 1.810
R-factor	0.1864
Rwork	0.185
R-free	0.20230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6r5h
RMSD bond length	0.011
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.780	73.780	1.860
High resolution limit [Å]	1.810	8.110	1.810
Rmerge	0.175	0.040	1.525
Rmeas	0.202	0.047	1.769
Number of reflections	44101	570	2849
<I/σ(I)>	6.66	24.42	0.88
Completeness [%]	95.8	97.8	84.5
Redundancy	3.764	3.647	3.65
CC(1/2)	0.991	0.998	0.357

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	peptidase (85 mg/ml) in 50 mM sodium acetate, pH=5.0, 100mM NaCl in equal volume with reservoir solution: 100mM lithium sulphate, 45% (v/v) PEG-400, 100 mM sodium acetate pH= 4.5