4MUU

Structure of ThiT with pyrithiamine bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	61.560, 84.590, 127.260
Unit cell angles	90.00, 95.61, 90.00

Refinement procedure

Resolution	42.217 - 2.100
R-factor	0.196
Rwork	0.194
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rlb
RMSD bond length	0.012
RMSD bond angle	1.409
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]	42.217
High resolution limit [Å]	2.100	2.100
Number of reflections	37536
<I/σ(I)>	2
Completeness [%]	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.3 M ammonium nitrate, 20% PEG3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K