1OPH

NON-COVALENT COMPLEX BETWEEN ALPHA-1-PI-PITTSBURGH AND S195A TRYPSIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2002-08-27
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	132.230, 62.320, 98.880
Unit cell angles	90.00, 110.32, 90.00

Refinement procedure

Resolution	40.000 * - 2.300
Rwork	0.190
R-free	0.22800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1QLP AND 1EJM
RMSD bond length	0.006
RMSD bond angle	24.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000 *	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.096 *	0.245 *
Total number of observations	628540 *
Number of reflections	33539 *
<I/σ(I)>	20.6	3.75
Completeness [%]	99.5 *	99.7 *
Redundancy	19.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	18 *	0.2 M tri-K-citrate, 17.5% PEG 3350, 2% GLYCEROL, pH 8.30, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	8.3	18 *	0.2 M tri-K-citrate, 17.5% PEG 3350, 2% GLYCEROL, pH 8.30, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.2 (M)	pH8.3-8.5
2	1	reservoir	PEG3350	17.5 (%(w/v))
3	1	reservoir	glycerol	2 (%)