5L6N

Disulfated madanin-thrombin complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96863
Spacegroup name	P 21 21 21
Unit cell lengths	44.546, 80.238, 91.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.701 - 1.627
R-factor	0.1682
Rwork	0.167
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u69
RMSD bond length	0.009
RMSD bond angle	0.898
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.550	1.710
High resolution limit [Å]	1.627	1.630
Rmerge	0.064
Number of reflections	41771
<I/σ(I)>	13.6
Completeness [%]	99.6
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MMT buffer pH 7.0, 30% (w/v) PEG 1500