7SLT

Protease inhibitors variant, CTI-homolog pacifastin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	33.914, 67.386, 50.369
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	28.980 - 2.000
R-factor	0.1995
Rwork	0.197
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gl1
RMSD bond length	0.010
RMSD bond angle	1.713
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.105	0.059	0.433
Rmeas	0.113	0.064	0.512
Rpim	0.043	0.025	0.264
Total number of observations	46022
Number of reflections	7018	403	152
<I/σ(I)>	8.1
Completeness [%]	89.9	98.8	37.5
Redundancy	6.6	7.1	2.8
CC(1/2)		0.997	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES pH 6.5, 25% (w/v) PEG 8000