3VV5

Crystal structure of TTC0807 complexed with (S)-2-aminoethyl-L-cysteine (AEC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2010-11-19
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.573, 68.603, 98.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.670 - 1.900
R-factor	0.19064
Rwork	0.188
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lst
RMSD bond length	0.013
RMSD bond angle	1.386
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.670	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	37509
Completeness [%]	99.9	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.2M Sodium sulfate, 20% PEG4000, 10mM AEC, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K