6R61

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

This is a non-PDB format compatible entry.

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)	1.54187
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	45.650 - 1.810
R-factor	0.18719
Rwork	0.186
R-free	0.20361
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6r5h
RMSD bond length	0.013
RMSD bond angle	1.717
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

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