6XCY

Porcine pepsin in complex with ritonavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12721
Spacegroup name	P 65 2 2
Unit cell lengths	66.160, 66.160, 285.522
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.170 - 2.050
R-factor	0.1929
Rwork	0.191
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pep
RMSD bond length	0.010
RMSD bond angle	1.099
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.170	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.100	0.560
Rmeas	0.130	0.730
Rpim	0.084	0.460
Number of reflections	23751	1831
<I/σ(I)>	6.3	2.3
Completeness [%]	98.2	99.8
Redundancy	3.1	3.2
CC(1/2)	0.989	0.593

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	295	3.5 M Ammonium Chloride, 0.1 M sodium acetate pH 4.6