1ZG7

Crystal Structure of 2-(5-{[amino(imino)methyl]amino}-2-chlorophenyl)-3-sulfanylpropanoic acid Bound to Activated Porcine Pancreatic Carboxypeptidase B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-12-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.08
Spacegroup name	P 21 21 21
Unit cell lengths	67.504, 100.369, 136.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.750
R-factor	0.211
Rwork	0.208
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1NAS CATALYTIC DOMAIN
RMSD bond length	0.012
RMSD bond angle	1.810
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.830
High resolution limit [Å]	1.750	1.750
Number of reflections	93605
<I/σ(I)>	6.6	1.7
Completeness [%]	99.9	100
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	sodium chloride, Tris, sodium cacodylate, PEG 8000, pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K