6ZUG

Crystal Structure of Thrombin in complex with compound10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-02-07
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.541870
Spacegroup name	C 1 2 1
Unit cell lengths	70.151, 71.058, 72.316
Unit cell angles	90.00, 100.27, 90.00

Refinement procedure

Resolution	31.780 - 1.800
R-factor	0.171
Rwork	0.169
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.016
RMSD bond angle	2.566
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.780	31.782	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.049	0.037	0.196
Rmeas	0.059	0.046	0.238
Total number of observations		3040	12782
Number of reflections	30046	1022	4154
<I/σ(I)>	17.4	30.9	6.1
Completeness [%]	92.9	96.4	88.4
Redundancy	3.1	3	3.1

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