6ZUU

Crystal structure of Thrombin in complex with compound30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-09-30
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54187
Spacegroup name	C 1 2 1
Unit cell lengths	69.970, 71.300, 71.860
Unit cell angles	90.00, 99.92, 90.00

Refinement procedure

Resolution	43.187 - 1.940
R-factor	0.1662
Rwork	0.164
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.022
RMSD bond angle	2.303
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]	43.187	43.187	2.030
High resolution limit [Å]	1.939	6.090	1.939
Rmerge		0.053	0.580
Rmeas	0.133	0.063	0.690
Rpim	0.071	0.034	0.372
Number of reflections	23907	836	2905
<I/σ(I)>	8.1	10.9	1.3
Completeness [%]	91.0	97	76.2
Redundancy	3.4	3.2	3.3

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