8TAW

The crystal structure of T252E CYP199A4 bound to 4-(pyridin-2-yl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	44.170, 51.520, 79.230
Unit cell angles	90.00, 92.30, 90.00

Refinement procedure

Resolution	44.134 - 1.730
R-factor	0.1533
Rwork	0.152
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.825
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.134	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.130	0.875
Rmeas	0.140	0.949
Rpim	0.052	0.361
Total number of observations		12999
Number of reflections	37249	1933
<I/σ(I)>	13.1	2
Completeness [%]	99.7
Redundancy	7.3	6.7
CC(1/2)	0.997	0.700

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