8FID

Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	C 1 2 1
Unit cell lengths	106.460, 70.030, 59.280
Unit cell angles	90.00, 95.25, 90.00

Refinement procedure

Resolution	59.031 - 1.830
R-factor	0.1892
Rwork	0.188
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7RLP
Data reduction software	MOSFLM (7.2)
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.031	59.030	1.730
High resolution limit [Å]	1.700	8.980	1.700
Rmerge	0.129	0.058	1.122
Rmeas	0.148	0.065	1.285
Rpim	0.071	0.030	0.614
Total number of observations		1509	10159
Number of reflections	47323	344	2526
<I/σ(I)>	5	20.1	1.3
Completeness [%]	98.6	99.5	98.9
Redundancy	3.9	4.4	4
CC(1/2)	0.994	0.994	0.106

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	291	25% PEG4000, 0.1M MES/Tris pH5.6, 0.15M Ammonium sulfate, 10mM Cadmium chloride hydrate