8VXI

The crystal structure of sitosterol-bound CYP125MRCA

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953731894493
Spacegroup name	C 2 2 21
Unit cell lengths	72.957, 118.880, 94.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.380 - 2.057
R-factor	0.177
Rwork	0.174
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.262
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.380	2.110
High resolution limit [Å]	2.057	2.060
Number of reflections	25931	1950
<I/σ(I)>	9.8
Completeness [%]	99.8
Redundancy	13.5
CC(1/2)	0.998	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	20% PEG4000, 20% Isopropanol, 0.1M Sodium Citrate Tribasic Dihydrate