1GWA

Triiodide derivative of porcine pancreas elastase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-15
Detector	RIGAKUMSC
Spacegroup name	P 21 21 21
Unit cell lengths	50.574, 57.899, 74.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.680 - 1.850
R-factor	0.171
Rwork	0.169
R-free	0.20500
Structure solution method	OTHER
RMSD bond length	0.019 *
RMSD bond angle	1.663 *
Data reduction software	d*TREK
Data scaling software	SCALA
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.680 *	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.105	0.344
Number of reflections	241027
<I/σ(I)>	6.6	2.1
Completeness [%]	99.2	95
Redundancy	12.5	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5		PROTEIN SOLN: 5% PPE IN 0.1M CH3COONA PH5.0, 0.02% NAN3 RESERVOIR: 10MM CH3COONA, 10MM NASO4 DROP:5UL PROTEIN SOLN + 5UL RESERVOIR SITTING DROP VAPOUR DIFFUSION, pH 5.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PPE	5 (%)
2	1	drop	sodium acetate	0.1 (M)	pH5.0
3	1	drop		0.02 (%)
4	1	reservoir	sodium acetate	10 (mM)	pH5.0
5	1	reservoir		10 (mM)