1Z8I

Crystal structure of the thrombin mutant G193A bound to PPACK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	148
Detector technology	CCD
Collection date	2003-08-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	49.820, 73.650, 89.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.000
R-factor	0.199
Rwork	0.199
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shh
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	21638
Completeness [%]	93.8	72.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	20% PEG 8000, 0.1 M sodium cacodylate, 0.2 M zinc acetate, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K