5KDB

The crystal structure of 4-isopropylbenzoate-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	2016-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.313, 51.453, 79.283
Unit cell angles	90.00, 91.88, 90.00

Refinement procedure

Resolution	43.154 - 1.644
R-factor	0.1484
Rwork	0.147
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB: 4DO1
RMSD bond length	0.010
RMSD bond angle	1.351
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.290	44.290	1.670
High resolution limit [Å]	1.640	9.000	1.640
Rmerge	0.122	0.032	0.810
Number of reflections	43487
<I/σ(I)>	10.2
Completeness [%]	99.5	99.2	92.3
Redundancy	7.2	6.7	6.8
CC(1/2)	0.998

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 0.1M Bis-Tris, pH 5.5