6OOX

The crystal structure of 4-isopropylbenzoate bound to T252A mutant of CYP199A4

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	2017-02-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	39.614, 51.248, 78.797
Unit cell angles	90.00, 93.92, 90.00

Refinement procedure

Resolution	39.306 - 1.774
R-factor	0.2699
Rwork	0.269
R-free	0.28970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4do1
RMSD bond length	0.005
RMSD bond angle	0.963
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.930	42.930	1.810
High resolution limit [Å]	1.770	9.040	1.770
Rmerge	0.085	0.029	0.812
Rmeas	0.092	0.031	0.879
Rpim	0.033	0.012	0.330
Total number of observations	226398	1622	10243
Number of reflections	30504	256	1553
<I/σ(I)>	12.2	43.8	1.8
Completeness [%]	99.2	99.1	89.5
Redundancy	7.4	6.3	6.6
CC(1/2)	0.999	0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	289.15	0.1 M Bis-Tris, pH 5.25, 23% w/v PEG3350, 0.2 M magnesium acetate tetrahydrate