7JXB

The crystal structure of 4-(3'-methoxyphenyl)benzoic acid-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	41.070, 51.390, 79.410
Unit cell angles	90.00, 92.04, 90.00

Refinement procedure

Resolution	43.136 - 1.655
R-factor	0.1352
Rwork	0.134
R-free	0.16600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uvb
RMSD bond length	0.008
RMSD bond angle	1.076
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.140	1.680
High resolution limit [Å]	1.655	1.660
Rmerge	0.055	0.186
Rmeas	0.060	0.201
Rpim	0.022	0.077
Number of reflections	39399	1875
<I/σ(I)>	26.3
Completeness [%]	99.6	97.7
Redundancy	7.4	6.7
CC(1/2)	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287	0.2 M magnesium acetate, 100 mM Bis-Tris (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350