3H7T

Crystal structure of scabies mite inactivated protease paralogue S-D1 (SMIPP-S-D1)

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)	1.00000
Spacegroup name	P 63
Unit cell lengths	133.159, 133.159, 83.706
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.640 - 2.000
R-factor	0.157
Rwork	0.156
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h7o
RMSD bond length	0.008
RMSD bond angle	1.080
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]	57.640	57.640	1.990
High resolution limit [Å]	1.890	5.980	1.890
Rmerge	0.123	0.014	0.014
Total number of observations		13816	61396
Number of reflections	67071
<I/σ(I)>	3.495	15.3	0.3
Completeness [%]	99.4	97.6	96.7
Redundancy	7	6.4	6.4

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