5KT1

The crystal structure of 4-methylthiobenzoate-bound CYP199A4

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	CCD
Collection date	2016-06-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.069, 51.279, 78.983
Unit cell angles	90.00, 91.82, 90.00

Refinement procedure

Resolution	44.047 - 2.015
R-factor	0.159
Rwork	0.155
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB: 4DO1
RMSD bond length	0.012
RMSD bond angle	1.377
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.050	44.050	2.070
High resolution limit [Å]	2.010	9.010	2.010
Rmerge	0.297	0.051	0.894
Rmeas	0.320
Rpim	0.119
Total number of observations	167452
Number of reflections	23479
<I/σ(I)>	7.2
Completeness [%]	99.7	99.6	97.2
Redundancy	7.1	6.7	6.7
CC(1/2)	0.984	0.998	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289.15	0.2M Magnesium acetate PEG 3350 - 23% w/v Bis-Tris 0.1M - pH 5.5