4TXS

An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline

Experimental procedure

Experimental method	LAUE
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-05-23
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5415
Spacegroup name	P 21 21 21
Unit cell lengths	102.177, 102.077, 251.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.690 - 2.780
R-factor	0.22328
Rwork	0.220
R-free	0.29365
RMSD bond length	0.011
RMSD bond angle	1.544
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.780
Number of reflections	66889
<I/σ(I)>	25.8
Completeness [%]	95.0
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG4000, Dithiothreitol, 2-(N-morpholino)ethanesulfonic acid, Glycerin