9QMK

Pseudomonas putida 4-hydroxyphenylpyruvate dioxygenase in complex with 2-(2-nitro-4-trifluoromethylbenzoyl)-1, 3-cyclohexanedione (NTBC) (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	2024-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92272
Spacegroup name	C 2 2 21
Unit cell lengths	148.671, 170.517, 75.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.440 - 2.050
R-factor	0.2216
Rwork	0.220
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.859
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]	56.440	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.118	1.012
Rmeas	0.124	1.060
Rpim	0.036	0.314
Number of reflections	60296	4392
<I/σ(I)>	9.3	1.8
Completeness [%]	100.0
Redundancy	11.4
CC(1/2)	0.998	0.899

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