23UB

Structure of the CYP102A1 Heme Domain with 2-(undecylcarbamoyl)benzoic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.083, 129.482, 149.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.400 - 1.630
Rwork	0.188
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k58
RMSD bond length	0.010
RMSD bond angle	1.897
Data reduction software	XDS (v Jun 30, 2024)
Data scaling software	Aimless (0.8.2)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.400	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.193
Number of reflections	143659	7042
<I/σ(I)>	11.6
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	0.997	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	100 mM Tris-HCl 120 mM MgCl2 17% w/v PEG8000 0.5 mM 2-(undecylcarbamoyl)benzoic acid