9QMI

Pseudomonas putida 4-hydroxyphenylpyruvate dioxygenase in complex with Sulcotrione (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	2024-02-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97627
Spacegroup name	C 2 2 21
Unit cell lengths	149.448, 169.893, 78.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.660 - 2.100
R-factor	0.2025
Rwork	0.201
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.592
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]	64.320	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.143	1.224
Rmeas	0.149	1.276
Rpim	0.042	0.356
Number of reflections	58606	4493
<I/σ(I)>	9.3	1.9
Completeness [%]	100.0	100
Redundancy	12.3	12.6
CC(1/2)	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Morpheus A6 0.06 M Divalents 0.1 M Buffer System 2 7.5 30 % v/v Precipitant Mix 2