6B82

Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 2 2
Unit cell lengths	104.920, 104.920, 235.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.260 - 3.030
R-factor	0.19611
Rwork	0.193
R-free	0.25498
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r1z
RMSD bond length	0.011
RMSD bond angle	1.567
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.260	3.110
High resolution limit [Å]	3.030	3.030
Rmerge	0.119	0.959
Rmeas	0.128	1.030
Rpim	0.047	0.371
Number of reflections	26303	1896
<I/σ(I)>	14	2
Completeness [%]	99.8	99.7
Redundancy	7.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		299	rfere