6XD2

Porcine pepsin in complex with darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 65 2 2
Unit cell lengths	66.245, 66.245, 290.049
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.340 - 1.900
R-factor	0.1645
Rwork	0.163
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pep
RMSD bond length	0.007
RMSD bond angle	0.898
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.340	1.969
High resolution limit [Å]	1.900	1.901
Rmerge	0.089	0.253
Rmeas	0.092	0.265
Rpim	0.026	0.077
Number of reflections	30916	2998
<I/σ(I)>	35.71	10.34
Completeness [%]	99.8
Redundancy	12
CC(1/2)	0.995	0.981

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