7Q04

Crystal structure of TPADO in a substrate-free state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 61
Unit cell lengths	220.807, 220.807, 84.093
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	191.224 - 2.281
Rwork	0.179
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n0q 3eby
RMSD bond length	0.011
RMSD bond angle	1.712
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.404	2.441
High resolution limit [Å]	2.281	2.281
Rmerge	0.239	2.767
Rpim	0.053	0.605
Number of reflections	68994	3449
<I/σ(I)>	11	1.4
Completeness [%]	94.3	63.3
Redundancy	21.1
CC(1/2)	0.998	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12.5% MPD, 12.5% PEG 3350, 12.5% PEG 1000, 0.3 M sodium nitrate, 0.3 M sodium phosphate dibasic, 0.3 M ammonium sulfate, 0.1 M buffer Imidazole/MES pH 6.5