7DU3

ThiL in complex with AMP-PNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	80
Detector technology	CCD
Collection date	2020-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	112.820, 115.800, 132.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.590 - 2.540
R-factor	0.1733
Rwork	0.171
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xep
RMSD bond length	0.009
RMSD bond angle	1.087
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.634
High resolution limit [Å]	2.500	2.543
Rmerge	0.175	1.367
Rmeas	0.182
Rpim	0.049	0.388
Number of reflections	28688	2670
<I/σ(I)>	16.75	2.23
Completeness [%]	99.3	93.55
Redundancy	13.7	12.8
CC(1/2)	0.998	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.02M DL-glutamic acid monohydrate, 0.02M DL-alanine, 0.02M glycine, 0.02M DL-lysine monohydrochloride, 0.02M DL-serine, 0.061M Tris, 0.039M Bicine, pH 8.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000