6ULB

Sex Hormone-binding globulin mutant E176K in complex with Danazol

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	2017-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 43 2 2
Unit cell lengths	52.007, 52.007, 149.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.572 - 1.750
R-factor	0.1877
Rwork	0.184
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pyf
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.572	29.570	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.062	0.038	0.726
Rmeas	0.065	0.040	0.767
Rpim	0.018	0.013	0.244
Total number of observations		2039	11294
Number of reflections	21617	204	1158
<I/σ(I)>	21.4	52.1	3.1
Completeness [%]	100.0	97.3	100
Redundancy	12.6	10	9.8
CC(1/2)	0.999	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	20% PEG 3350, 0.2M potassium thiocyanate