3TNE

The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	RAYONIX MX-225
Spacegroup name	P 21 21 21
Unit cell lengths	61.870, 61.610, 157.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.055 - 2.400
R-factor	0.25697
Rwork	0.254
R-free	0.31673
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.687
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.055	43.628	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge		0.056	0.388
Number of reflections	22587
<I/σ(I)>	8.9	10.1	2
Completeness [%]	92.5	97.2	99.9
Redundancy	4.9	4	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	100-fold molar inhibitor excess, Cpr=20mg/ml; drops: 0.002ml protein + 0.001ml reservoir; reservoir: 0.1M MES pH 6.5, 30% v/v PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 292K