9ARC

Crystal Structure of C0362 (TDE_0362 [TDE0362] resi 205-647)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	41.598, 99.258, 121.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.350 - 1.770
R-factor	0.1994
Rwork	0.198
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.929
Data reduction software	cctbx.xfel
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.350	1.833
High resolution limit [Å]	1.770	1.770
Rmerge	0.049	0.828
Rmeas	0.052	0.886
Rpim	0.018	0.311
Number of reflections	49945	4929
<I/σ(I)>	18.32	1.77
Completeness [%]	99.9	99.88
Redundancy	8.4	7.9
CC(1/2)	0.999	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	296	20% PEG 20K, 0.1 M Tris, pH 8.0, 100 mM KBr