8TNK

The crystal structure of the T252E mutant of CYP199A4 bound to 4-benzylbenzoic acid

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	2018-08-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 1 21 1
Unit cell lengths	44.193, 51.590, 79.208
Unit cell angles	90.00, 92.44, 90.00

Refinement procedure

Resolution	44.153 - 1.790
R-factor	0.1844
Rwork	0.183
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.617
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]	44.153	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.167	1.294
Rmeas	0.183	1.431
Rpim	0.074	0.597
Total number of observations		10347
Number of reflections	33558	1818
<I/σ(I)>	10.5	2.7
Completeness [%]	99.3
Redundancy	6.2	5.7
CC(1/2)	0.991	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289.15	The crystallization conditions used were those optimized for CYP199A4 previously: 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350.