1MCV

Crystal Structure Analysis of a Hybrid Squash Inhibitor in Complex with Porcine Pancreatic Elastase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-04
Detector	MARRESEARCH
Wavelength(s)	0.9073
Spacegroup name	P 21 21 21
Unit cell lengths	56.330, 56.440, 72.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.000 - 1.800
R-factor	0.184
Rwork	0.182
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qnj
RMSD bond length	0.005
RMSD bond angle	25.560 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.037 *	0.116 *
Total number of observations	79096 *
Number of reflections	22112 *	1941 *
<I/σ(I)>	21	4.5
Completeness [%]	98.3	87.8
Redundancy	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	sodium citrate, ammonium acetate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	citrate	0.02 (M)	pH6.0