3GIS

Crystal Structure of Na-free Thrombin in Complex with Thrombomodulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	66.250, 100.340, 229.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.400
R-factor	0.243
Rwork	0.211
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jou 1dx5
RMSD bond length	0.006
RMSD bond angle	1.347
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.900	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.150	0.339
Number of reflections	58334
<I/σ(I)>	8.9	3.5
Completeness [%]	96.0	95
Redundancy	4.7	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	294	0.2M LiSO4, 22% PEG3350, pH7.0, vapor diffusion, temperature 294K, VAPOR DIFFUSION