2PKS

Thrombin in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	69.942, 71.843, 70.778
Unit cell angles	90.00, 100.23, 90.00

Refinement procedure

Resolution	69.670 - 2.500
Rwork	0.185
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.915
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.673	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.086	0.526
Number of reflections	10962
<I/σ(I)>	6.7	1.8
Completeness [%]	91.1	93.9
Redundancy	2.3	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	27% PEG8000, 0.1M SODIUM PHOSPHATE, PH 7.3, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	27% PEG8000, 0.1M SODIUM PHOSPHATE, PH 7.3, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	27% PEG8000, 0.1M SODIUM PHOSPHATE, PH 7.3, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K