7N60

The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant

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	2016-04-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	41.291, 51.220, 79.181
Unit cell angles	90.00, 92.14, 90.00

Refinement procedure

Resolution	42.998 - 1.892
R-factor	0.181
Rwork	0.174
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4do1
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.000	43.000	1.930
High resolution limit [Å]	1.890	9.040	1.890
Rmerge	0.304	0.073	1.246
Rmeas	0.331
Rpim	0.130
Total number of observations	160287
Number of reflections	25827	271	1125
<I/σ(I)>	5.7
Completeness [%]	96.1	99.4	66.1
Redundancy	6.2	6.1	4.8
CC(1/2)	0.975	0.996	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	289	0.1 M Bis-Tris, pH 5.25, 22% PEG3350, 0.2 M magnesium acetate