6XCT

Porcine pepsin in complex with amprenavir

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	2016-07-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	66.130, 66.130, 288.082
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.270 - 1.990
R-factor	0.1642
Rwork	0.163
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pep
RMSD bond length	0.009
RMSD bond angle	0.791
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]	72.020	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.057	0.099
Rmeas	0.060	0.110
Rpim	0.021	0.038
Number of reflections	26876	2580
<I/σ(I)>	31.6	18.8
Completeness [%]	99.9	99.5
Redundancy	13.4	12.8
CC(1/2)	0.999	0.991

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