6ZUH

Crystal Structure of Thrombin in complex with compound17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-10-30
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.541870
Spacegroup name	C 1 2 1
Unit cell lengths	70.091, 71.054, 72.620
Unit cell angles	90.00, 100.51, 90.00

Refinement procedure

Resolution	15.000 - 1.700
R-factor	0.1802
Rwork	0.178
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.012
RMSD bond angle	2.342
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.430	20.430	1.790
High resolution limit [Å]	1.700	5.370	1.700
Rmerge	0.047	0.025	0.265
Rmeas	0.056	0.029	0.030
Rpim	0.029	0.015	0.016
Total number of observations	109295	4497	3367
Number of reflections	31839	1227	1760
<I/σ(I)>	17.9	35.9	3.1
Completeness [%]	82.6	97	31.5
Redundancy	3.4	3.7	1.9

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