3H7O

Crystal structure of scabies mite inactivated protease paralogue S-I1 (SMIPP-S-I1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-07
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	47.415, 80.578, 114.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.350 - 1.850
R-factor	0.187
Rwork	0.186
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fi8
RMSD bond length	0.007
RMSD bond angle	0.996
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.17)
Phasing software	PHASER (1.3.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.350	57.350	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.067	0.055	0.324
Total number of observations		4929	9926
Number of reflections	34997
<I/σ(I)>	7.115	9.8	2.3
Completeness [%]	91.8	91.9	72.2
Redundancy	4	4.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	22% v/v PEG 8000, 10% v/v Glycerol, 0.1 M Tris-HCl pH 8.5, 0.2 M Magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 298K