4YHK

Reversal Agent for Dabigatran

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.91
Spacegroup name	P 21 21 21
Unit cell lengths	48.201, 59.739, 127.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.210
R-factor	0.1774
Rwork	0.174
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c1e
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	127.690	2.330
High resolution limit [Å]	2.210	2.210
Rmerge	0.150	0.630
Number of reflections	19263
<I/σ(I)>	9.8	3.2
Completeness [%]	99.9	99.8
Redundancy	6.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM SPG buffer (pH 6) and 25% PEG 1500