8TAY

The crystal structure of T252E CYP199A4 bound to 4-(thiophen-3-yl)benzoic 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	2018-08-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 1 21 1
Unit cell lengths	44.120, 51.574, 79.530
Unit cell angles	90.00, 92.39, 90.00

Refinement procedure

Resolution	44.082 - 2.021
R-factor	0.1805
Rwork	0.176
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uvb
RMSD bond length	0.006
RMSD bond angle	0.672
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]	44.082	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.130	0.632
Rmeas	0.141	0.694
Rpim	0.054	0.281
Total number of observations		8947
Number of reflections	23380	1558
<I/σ(I)>	8.1	2.1
Completeness [%]	98.8
Redundancy	6.6	5.7
CC(1/2)	0.995	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289.15	The crystallisation buffer was 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.