1HAY

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

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	1998-06-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	49.740, 57.870, 73.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.700
R-factor	0.195
Rwork	0.195
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qix
RMSD bond length	0.005
RMSD bond angle	1.290
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.060	0.275
Total number of observations	264210 *
Number of reflections	23364
<I/σ(I)>	20.9	3.7
Completeness [%]	97.7	91
Redundancy	3.6	3.4

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)