7Q06

Crystal structure of TPADO in complex with 2-OH-TPA

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	2021-07-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	220.312, 220.312, 83.175
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	190.796 - 1.950
Rwork	0.165
R-free	0.20220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n0q 3eby
RMSD bond length	0.014
RMSD bond angle	1.814
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]	190.796	2.057
High resolution limit [Å]	1.948	1.948
Rmerge	0.109	2.372
Rpim	0.027	0.560
Number of reflections	149913	7497
<I/σ(I)>	17.9	1.4
Completeness [%]	96.4	57.4
Redundancy	17.3	18.5
CC(1/2)	0.999	0.590

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