7SGQ

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	2016-11-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	65.814, 72.730, 41.235
Unit cell angles	90.00, 123.10, 90.00

Refinement procedure

Resolution	27.580 - 2.090
R-factor	0.251
Rwork	0.247
R-free	0.32220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kl1
RMSD bond length	0.009
RMSD bond angle	1.768
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	5.670	2.130
High resolution limit [Å]	2.090	4.500	2.090
Rmerge	0.132	0.064	0.495
Rmeas	0.143	0.069	0.589
Rpim	0.054	0.025	0.308
Total number of observations	62496
Number of reflections	9376	499	294
<I/σ(I)>	4.4
Completeness [%]	95.9	100	58.3
Redundancy	6.7	7.5	2.9
CC(1/2)		0.999	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2M NaCl, 2M (NH4)SO4