9EZJ

Apo human TDO in complex with a bound inhibitor (Cpd-4)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-10
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	133.793, 156.159, 90.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.327 - 2.612
R-factor	0.2995
Rwork	0.298
R-free	0.33020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.810
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.327	2.868
High resolution limit [Å]	2.612	2.612
Rmerge	0.269	1.382
Rmeas	0.307	1.502
Number of reflections	43550	2177
<I/σ(I)>	6	1.5
Completeness [%]	94.2
Redundancy	6.7	6.7
CC(1/2)	0.997	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus 2, G11