6XCZ

Porcine pepsin in complex with saquinavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	66.390, 66.390, 284.572
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.360 - 1.890
R-factor	0.17978
Rwork	0.178
R-free	0.21975
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pep
RMSD bond length	0.014
RMSD bond angle	1.663
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]	57.500	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.091	0.730
Rmeas	0.110	0.850
Rpim	0.054	0.420
Number of reflections	30114	1885
<I/σ(I)>	7.9	1.6
Completeness [%]	97.8	98
Redundancy	5.5	5.9
CC(1/2)	0.995	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	2.9	295	2 M Ammonium Chloride, 0.1 M acetic acid