5LQD

Trehalose-6-phosphate synthase, GDP-glucose-dependent OtsA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.920
Spacegroup name	P 1 21 1
Unit cell lengths	41.430, 168.350, 133.920
Unit cell angles	90.00, 97.19, 90.00

Refinement procedure

Resolution	32.640 - 1.950
R-factor	0.1988
Rwork	0.197
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vdn
RMSD bond length	0.012
RMSD bond angle	1.467
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.640	32.640	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.101	0.022	1.106
Number of reflections	131515
<I/σ(I)>	14.6	67.2	1.6
Completeness [%]	99.6	97.8	98.6
Redundancy	6.9	7.3	6.2
CC(1/2)	0.998	1.000	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Morpheus condition B7 (0.12 M ethylene glycols, 0.1 M imidazole and 2-(N-morpholino)ethanesulfonic acid (MES), pH 6.5, 30% (v/v) ethylene glycol and PEG 8K