6C2D

The crystal structure of 4-cyclohexylbenzoate-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	2016-11-29
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.145, 51.438, 79.673
Unit cell angles	90.00, 91.97, 90.00

Refinement procedure

Resolution	39.813 - 1.790
R-factor	0.1473
Rwork	0.145
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kdb
RMSD bond length	0.011
RMSD bond angle	1.250
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.120	1.820
High resolution limit [Å]	1.790	1.790
Rmerge	0.145	0.833
Rmeas	0.156	0.899
Rpim	0.057	0.333
Total number of observations	249404	10241
Number of reflections	33615	1483
<I/σ(I)>	11	2
Completeness [%]	98.7	76.8
Redundancy	7.4	6.9
CC(1/2)	0.996	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	289.15	PEG 3350, 23 % w/v Bis-Tris, 0.1M, pH 5.25 MgAc, 0.2M