4MHW

Crystal structure of ThiT with small molecule BAT-25

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	2013-04-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	63.730, 84.090, 128.810
Unit cell angles	90.00, 94.58, 90.00

Refinement procedure

Resolution	42.799 - 2.500
R-factor	0.1915
Rwork	0.188
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rlb
RMSD bond length	0.013
RMSD bond angle	1.492
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.800	2.600
High resolution limit [Å]	2.500	2.500
Rmerge		1.270
Number of reflections	23465
<I/σ(I)>	2	1.57
Completeness [%]	99.6	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	0.15 M ammonium nitrate, 20% PEG3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K