9QML

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

This is a non-PDB format compatible entry.

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	2024-02-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92272
Spacegroup name	C 2 2 21
Unit cell lengths	149.692, 171.225, 74.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.400 - 2.000
R-factor	0.2226
Rwork	0.222
R-free	0.24500
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]	56.400	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.096	0.959
Rmeas	0.101	1.013
Rpim	0.031	0.320
Number of reflections	65137	4458
<I/σ(I)>	10.5	1.9
Completeness [%]	99.8
Redundancy	10
CC(1/2)	0.996	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	Morpheus B1 0.09 M Halogens 0.1 M Buffer System 1 6.5 30 % v/v Precipitant Mix 1