1O5D

Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	113
Detector technology	CCD
Collection date	2003-03-07
Detector	ADSC QUANTUM 210
Spacegroup name	P 1 21 1
Unit cell lengths	78.540, 69.030, 79.120
Unit cell angles	90.00, 89.99, 90.00

Refinement procedure

Resolution	7.000 - 2.050
R-factor	0.228
Rwork	0.226
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	3.900
Data reduction software	DENZO (1.97.2)
Data scaling software	SCALEPACK
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.140
High resolution limit [Å]	2.050	2.050
Rmerge	0.051	0.288
Number of reflections	50184
<I/σ(I)>	7.7
Completeness [%]	95.0
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	290	0.1 M citrate, 16-18% PEG 5K MME, pH 7.2, vapor diffusion at 290 K