1TQ0

Crystal structure of the potent anticoagulant thrombin mutant W215A/E217A in free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	148
Detector technology	CCD
Collection date	2004-03-31
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	P 21 3
Unit cell lengths	131.930, 131.930, 131.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.234
Rwork	0.234
R-free	0.29200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
RMSD bond length	0.007
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]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	18400
Completeness [%]	98.0	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	298	0.1 M CAPS, 0.2 M lithium sulfate, 0.12 M sodium dihydrogen phosphate, 0.53 M dipotassium hydrogen phosphate, pH 7.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K