9QMJ

Pseudomonas putida 4-hydroxyphenylpyruvate dioxygenase in complex with Mesotrione (Mn)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	C 2 2 21
Unit cell lengths	149.867, 169.756, 78.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.170 - 1.900
R-factor	0.2078
Rwork	0.206
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.136
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]	56.180	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.141	1.530
Rmeas	0.148	1.610
Rpim	0.045	0.490
Number of reflections	79020	4488
<I/σ(I)>	7.1	1.2
Completeness [%]	99.7	99.9
Redundancy	9.6	9.8
CC(1/2)	0.998	0.816

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