6ZUN

Crystal Structure of Thrombin in complex with compound20a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-01-29
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54187
Spacegroup name	C 1 2 1
Unit cell lengths	69.730, 71.040, 71.790
Unit cell angles	90.00, 99.52, 90.00

Refinement procedure

Resolution	70.800 - 1.793
R-factor	0.2284
Rwork	0.227
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.030
RMSD bond angle	3.009
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.801	42.987	1.890
High resolution limit [Å]	1.793	5.670	1.793
Rmerge		0.031	0.315
Rmeas	0.080	0.036	0.391
Rpim	0.045	0.019	0.226
Number of reflections	31221	944	4321
<I/σ(I)>	9.7	20.9	2.4
Completeness [%]	96.2	88.7	91.8
Redundancy	2.8	3.1	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