9MJE

The 200-K crystal structure of CYP199A4 bound to 3-methylaminobenzoic acid (dataset 3, increasing temperature series)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	200
Detector technology	PIXEL
Collection date	2022-04-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 1 21 1
Unit cell lengths	44.670, 51.696, 79.699
Unit cell angles	90.00, 92.19, 90.00

Refinement procedure

Resolution	43.362 - 1.950
R-factor	0.156
Rwork	0.154
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.719
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.362	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.136	0.721
Rmeas	0.148	0.782
Rpim	0.059	0.301
Total number of observations		12138
Number of reflections	26650	1840
<I/σ(I)>	13.1	6.3
Completeness [%]	99.9
Redundancy	6.4	6.6
CC(1/2)	0.990	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289.15	The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350