1S85

PORCINE TRYPSIN COMPLEXED WITH P-HYDROXYMETHYL BENZAMIDINE AND BORATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-06-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	75.844, 55.410, 46.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.200
Rwork	0.212
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aks
RMSD bond length	0.006
RMSD bond angle	1.830
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.111 *	0.377 *
Number of reflections	10156
<I/σ(I)>	20.4867	6.391
Completeness [%]	99.8 *	100
Redundancy	8.3 *	8.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	4 *	1.8M MgCl2, 50mM HEPES, 5mM CaCl2, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	drop	G3P	100 (mM)
3	1	drop			pH8.0
4	1	reservoir		1.6-1.8 (M)
5	1	reservoir	HEPES	50 (mM)	or Tris
6	1	reservoir		5 (mM)