7AZ3

Perdeuterated E65Q-TIM complexed with 2-PHOSPHOGLYCOLIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	293
Detector technology	CCD
Collection date	2018-04-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	98.341, 52.365, 58.463
Unit cell angles	90.00, 118.03, 90.00

Refinement procedure

Resolution	30.396 - 1.700
R-factor	0.1828
Rwork	0.184
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vxn
RMSD bond length	0.010
RMSD bond angle	1.223
Data reduction software	LAUEGEN (3.25)
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.674	1.790	1.180
High resolution limit [Å]	1.150	1.700	1.150
Rmeas	0.049	0.367	0.617
Number of reflections	95584	3300	7008
<I/σ(I)>	23.49	5.4	2.47
Completeness [%]	99.4
Redundancy	4.9
CC(1/2)	0.999	0.924	0.767

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
1	VAPOR DIFFUSION, SITTING DROP	5.4	293.15	0.1 M sodium acetate, 1 mM Na EDTA, 1 mM DTT, 18% PEG6000