5U6W

The crystal structure of 4-methylaminobenzoate-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	44.365, 51.152, 78.920
Unit cell angles	90.00, 91.98, 90.00

Refinement procedure

Resolution	44.338 - 2.644
R-factor	0.2261
Rwork	0.224
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kdb
RMSD bond length	0.005
RMSD bond angle	1.223
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]	44.340	44.340	2.760
High resolution limit [Å]	2.630	8.730	2.630
Rmerge	0.250	0.061	0.886
Rmeas	0.269	0.066	0.957
Rpim	0.099	0.025	0.357
Total number of observations	77450	2071	8745
Number of reflections	10517
<I/σ(I)>	6.9	21.8	1.9
Completeness [%]	98.6	99.3	89.4
Redundancy	7.4	6.6	7
CC(1/2)	0.990	0.998	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289.15	0.2M MgAc Bis-Tris 0.1M, pH 5.5 PEG 3350, 23 % w/v. 1mM 4-methylaminobenzoic acid in protein sample.