9QMN

Pseudomonas putida 4-hydroxyphenylpyruvate dioxygenase in complex with Manganese

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	149.556, 170.579, 76.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.750 - 2.050
R-factor	0.2573
Rwork	0.256
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.504
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]	62.950	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.137	1.316
Rmeas	0.154	1.476
Rpim	0.069	0.657
Number of reflections	61239	4375
<I/σ(I)>	6.7
Completeness [%]	99.7	96.7
Redundancy	9	8.9
CC(1/2)	0.994	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Morpheus G9: 0.1 M Carboxylic acids 0.1 M Buffer System 3 8.5 30 % v/v Precipitant Mix 1