23UH

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

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	58.714, 128.606, 148.894
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.100 - 1.480
Rwork	0.176
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k58
RMSD bond length	0.011
RMSD bond angle	1.984
Data reduction software	X-Area (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]	46.100	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.291
Number of reflections	187855	9235
<I/σ(I)>	11.7
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	0.996	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	100 mM Tris-HCl, 120 mM magnesium chloride, 18% w/v PEG8000, 0.5 mM 2-(undecylcarbamoyl)benzoic acid Crystals were soaked in cryobuffer containing benzene.