7ABX

Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.751419
Spacegroup name	C 1 2 1
Unit cell lengths	98.830, 52.920, 58.660
Unit cell angles	90.00, 118.46, 90.00

Refinement procedure

Resolution	30.465 - 1.200
R-factor	0.1496
Rwork	0.149
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 2vxn
RMSD bond length	0.004
RMSD bond angle	0.768
Data reduction software	XDS (VERSION Nov 1)
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.622	1.270
High resolution limit [Å]	1.200	1.200
Rmerge		0.861
Rmeas	0.115	0.930
Number of reflections	83049	13145
<I/σ(I)>	6.41
Completeness [%]	99.2	97.7
Redundancy	4.4	4.4
CC(1/2)	0.994	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	293.15	0.1 M sodium acetate, 1 mM Na EDTA, 1 mM DTT,18% PEG6000