5UVB

The crystal structure of 4-cyclopropylbenzoate-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	2016-10-11
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	41.208, 51.309, 79.344
Unit cell angles	90.00, 92.07, 90.00

Refinement procedure

Resolution	39.646 - 1.540
R-factor	0.1442
Rwork	0.142
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4do1
RMSD bond length	0.010
RMSD bond angle	1.380
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.080	43.080	1.560
High resolution limit [Å]	1.540	8.410	1.540
Rmerge	0.119	0.038	0.830
Rmeas	0.127	0.042	0.896
Rpim	0.047	0.016	0.334
Number of reflections	48030		1097
<I/σ(I)>	10.7
Completeness [%]	96.8	98.5	45.1
Redundancy	7.4	6.4	6.8
CC(1/2)	0.998	0.998	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298.15	23% PEG3350 w/v, 50mM Bis-Tris, pH 5.0, MgAc, 0.2M