6ZUX

Crystal Structure of Thrombin in complex with compound42a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-09-16
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.541870
Spacegroup name	C 1 2 1
Unit cell lengths	70.260, 71.300, 72.450
Unit cell angles	90.00, 100.43, 90.00

Refinement procedure

Resolution	71.250 - 1.940
R-factor	0.1644
Rwork	0.162
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse
RMSD bond length	0.020
RMSD bond angle	2.011
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.253	38.443	2.030
High resolution limit [Å]	1.939	6.090	1.939
Rmerge		0.023	0.199
Rmeas	0.067	0.029	0.246
Rpim	0.038	0.017	0.142
Total number of observations	68635
Number of reflections	25381	765	3289
<I/σ(I)>	13	7.3	3.9
Completeness [%]	95.4	87.4	85.4
Redundancy	2.7	3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		283	0.02 M phosphate buffer pH 7.5, 27% PEG 8000, 100 mM NaCl