5UOF

Crystal structure of alpha,alpha-trehalose 6-phosphate sythase from Burkholderia multivorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-22
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	117.580, 128.920, 85.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1582
Rwork	0.158
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hxa
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.086	0.057	0.544
Rmeas	0.094	0.063	0.593
Number of reflections	142053	1765	10280
<I/σ(I)>	14.26	32	3.45
Completeness [%]	98.8	98.4	97.7
Redundancy	6.217	5.435	6.312
CC(1/2)	0.997	0.995	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Morpheus screen, H6: 0.1 M MOPs/HEPES-Na pH 7.5, 10% PEG 8000, 20% ethylene glycol, 0.02 M NaGlu, Ala, Gly, Lys, and Ser: BumuA.00046.b.B1.PS37880 at 18.6 mg/ml: direct cryo: tray 272185 well H6, puck omx7-10