8EUL

cytochrome P450terp (cyp108A1) mutant F188A bound to alpha-terpineol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	77
Detector technology	CCD
Collection date	2022-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	67.810, 67.810, 456.684
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.930 - 2.240
R-factor	0.2007
Rwork	0.200
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpt
RMSD bond length	0.009
RMSD bond angle	1.261
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.930	2.324
High resolution limit [Å]	2.240	2.244
Rpim	0.230	0.230
Number of reflections	31395	3015
<I/σ(I)>	10.53	3.42
Completeness [%]	99.7
Redundancy	17.1
CC(1/2)	0.996	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.06 M magnesium chloride hexahyrate, 0.06 M calcium chloride dihydrate, 0.1 M sodium HEPES and MOPS (acid) pH 7.5, 20% v/v ethylene glycol, 10% v/v PEG 8000, saturating alpha-terpineol