4HFP

Structure of thrombin mutant S195a bound to the active site inhibitor argatroban

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-06-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	77.229, 77.229, 94.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.420 - 2.400
R-factor	0.17049
Rwork	0.167
R-free	0.23805
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shh
RMSD bond length	0.006
RMSD bond angle	0.994
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (from ccp4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.420	2.700	2.440
High resolution limit [Å]	2.400	2.640	2.400
Rmerge	0.107	0.311	0.362
Number of reflections	21611
<I/σ(I)>	13.9	4.3	2.8
Completeness [%]	98.9	98.6	91.5
Redundancy	6.3	4.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	295	100mM Na acetate pH 4.6 and 25% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 295K