9QMV

Arabidopsis thaliana 4-hydroxyphenylpyruvate dioxygenase in complex with 2-(2-nitro-4-trifluoromethylbenzoyl)-1, 3-cyclohexanedione (NTBC) (Mn)

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	2024-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	76.971, 84.311, 62.078
Unit cell angles	90.00, 100.20, 90.00

Refinement procedure

Resolution	35.100 - 1.700
R-factor	0.1693
Rwork	0.168
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.008
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.100	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.088	1.072
Rmeas	0.097	1.179
Rpim	0.039	0.481
Number of reflections	40630	2217
<I/σ(I)>	9	1.4
Completeness [%]	92.8	97
Redundancy	5.7	5.7
CC(1/2)	0.997	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Morpheus B12 0.09 M Halogens 0.1 M Buffer System 3 8.5 37.5 % v/v Precipitant Mix 4