7AZA

Perdeuterated E65Q-TIM complexed with PHOSPHOGLYCOLOHYDROXAMATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.89
Spacegroup name	C 1 2 1
Unit cell lengths	98.323, 52.678, 58.665
Unit cell angles	90.00, 117.86, 90.00

Refinement procedure

Resolution	30.550 - 1.800
R-factor	0.2221
Rwork	0.220
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vxn
Data reduction software	XDS (3.25)
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.010	1.900	1.160
High resolution limit [Å]	1.100	1.800	1.100
Rmeas	0.043	0.514	0.962
Number of reflections	104600	776	15549
<I/σ(I)>	14.77	2.5	2.1
Completeness [%]	96.0		88.88
Redundancy	3.2
CC(1/2)	0.999	0.666	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.1 M sodium acetate, 1 mM Na EDTA, 1 mM DTT,18% PEG6000
1	VAPOR DIFFUSION		293.15	0.1 M sodium acetate, 1 mM Na EDTA, 1 mM DTT,18% PEG6000