4TYB

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	102.450, 102.354, 251.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 2.930
R-factor	0.20863
Rwork	0.205
R-free	0.27261
RMSD bond length	0.010
RMSD bond angle	1.492
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.930
Number of reflections	57886
<I/σ(I)>	14.8
Completeness [%]	99.2
Redundancy	4.9

Crystallization Conditions

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