6ZV7

Crystal Structure of Thrombin in complex with compound42b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-10-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.541870
Spacegroup name	C 1 2 1
Unit cell lengths	69.660, 71.400, 71.470
Unit cell angles	90.00, 99.61, 90.00

Refinement procedure

Resolution	70.470 - 1.940
R-factor	0.1538
Rwork	0.152
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse
RMSD bond length	0.019
RMSD bond angle	2.639
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]	70.470	43.012	2.030
High resolution limit [Å]	1.939	6.090	1.939
Rmerge		0.032	0.304
Rmeas	0.066	0.035	0.328
Rpim	0.024	0.014	0.121
Number of reflections	25162	863	3104
<I/σ(I)>	21.6	8.7	2.5
Completeness [%]	96.4	99.8	82.5
Redundancy	7.4	7.3	7.1

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