6PQ6

The crystal structure of 3-methoxybenzoate-bound 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	2018-06-27
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.460, 51.380, 78.930
Unit cell angles	90.00, 92.49, 90.00

Refinement procedure

Resolution	39.440 - 1.658
R-factor	0.1568
Rwork	0.155
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uvb
RMSD bond length	0.003
RMSD bond angle	0.701
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.050	43.050	1.690
High resolution limit [Å]	1.658	9.080	1.660
Rmerge	0.095	0.060	0.662
Rmeas	0.104	0.066	0.733
Rpim	0.040	0.027	0.308
Total number of observations		1534	9875
Number of reflections	41800	271	1925
<I/σ(I)>	12.3	28.2	2.4
Completeness [%]	98.9	96.2	94.3
Redundancy	6.3	5.7	5.1
CC(1/2)	0.997	0.995	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	1:1 35-40 mg/mL protein (in 50 mM Tris-HCl, pH 7.4) + reservoir (0.2 M magnesium acetate, 100 mM Bis-Tris buffer adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350)