9ZVT

CYP226A31 in complex with dehydroabietic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2025-04-27
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	52.254, 112.827, 146.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.420 - 1.980
R-factor	0.1987
Rwork	0.197
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.840	1.970
High resolution limit [Å]	1.930	1.930
Rmerge	0.099	0.489
Rmeas	0.104	0.509
Rpim	0.029	0.139
Total number of observations	867650	54735
Number of reflections	66160	4231
<I/σ(I)>	18	4.3
Completeness [%]	99.8
Redundancy	13.1	12.9
CC(1/2)	0.999	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.05 M LiCl - 0.10 M LiCl, 20 - 24% (w/v) PEG3,350