9QMH

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

This is a non-PDB format compatible entry.

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	149.029, 170.128, 78.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.490 - 2.100
R-factor	0.2417
Rwork	0.240
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.529
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]	64.030	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.145	1.043
Rmeas	0.154	1.110
Rpim	0.052	0.373
Number of reflections	57965	4457
<I/σ(I)>	7.1	1.7
Completeness [%]	99.7	100
Redundancy	8.2	8.3
CC(1/2)	0.997	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Morpheus A2 0.06 M Divalents 0.1 M Buffer System 1 6.5 30 % v/v Precipitant Mix 2