3WCG

The complex structure of TcSQS with ligand, BPH1344

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Detector technology	CCD
Collection date	2012-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97622
Spacegroup name	P 21 21 21
Unit cell lengths	83.088, 128.974, 144.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.800
Rwork	0.221
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ezf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.056	0.410
Number of reflections	39223
<I/σ(I)>	23.7	2.1
Completeness [%]	98.6	90.1
Redundancy	4.4	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1M Tris, 21% PEG 3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K