6VBN

Crystal Structure of hTDO2 bound to inhibitor GNE1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	78.475, 143.044, 147.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.370 - 3.180
R-factor	0.199
Rwork	0.196
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pw8
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.600	3.340
High resolution limit [Å]	3.170	3.170
Rmerge	0.138	1.464
Rmeas	0.144	1.519
Rpim	0.039	0.403
Total number of observations	380597	57447
Number of reflections	28850	4144
<I/σ(I)>	17.4	2.3
Completeness [%]	99.9	99.9
Redundancy	13.2	13.9
CC(1/2)	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	100 mM MES pH 6.0, 16-19% PEG 6000, 0.2 M calcium chloride, 3% ethylene glycol