1TQ7

Crystal structure of the anticoagulant thrombin mutant W215A/E217A bound to PPACK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	148
Detector technology	IMAGE PLATE
Collection date	2002-06-02
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.110, 73.830, 87.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.310 - 2.400
R-factor	0.205
Rwork	0.205
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	13234
Completeness [%]	98.1	90.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	18% PEG 8000, 0.2 M zinc acetate, 0.1 M sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K