1HB0

Snapshots of serine protease catalysis: (D) acyl-enzyme intermediate between porcine pancreatic elastase and human beta-casomorphin-7 jumped to pH 10 for 2 minutes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	1997-01-15
Detector	PRINCETON
Spacegroup name	P 21 21 21
Unit cell lengths	49.630, 57.600, 73.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 2.050
R-factor	0.199
Rwork	0.199
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qix
RMSD bond length	0.005
RMSD bond angle	1.250
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.800	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.105	0.254
Total number of observations	130629 *
Number of reflections	12678
<I/σ(I)>	9.6	6.8
Completeness [%]	93.3	85.9
Redundancy	2.7	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5 *	17 *	Wilmouth, R.C., (1997) Nat.Struct.Biol., 4, 456. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium acetate	0.04 (mM)
2	1	drop	PPE	50 (mg/ml)
3	1	drop	BCM7	50 (mg/ml)
4	1	reservoir	ammonium sulfate	50 (mM)