4ISL

Crystal Structure of the inactive Matriptase in complex with its inhibitor HAI-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	61.934, 61.934, 178.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.290
R-factor	0.1861
Rwork	0.184
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p8g
RMSD bond length	0.007
RMSD bond angle	1.080
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.290	6.210	2.290
Rmerge	0.057	0.036	0.149
Number of reflections	29858
<I/σ(I)>	21.1
Completeness [%]	98.3	98.7	83
Redundancy	8	7.8	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	0.1 M Tris-HCl, 20% (w/v) polyethylene glycol 8000, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K