6LY4

The crystal structure of the BM3 mutant LG-23 in complex with testosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97892
Spacegroup name	C 1 2 1
Unit cell lengths	96.543, 55.738, 94.396
Unit cell angles	90.00, 94.34, 90.00

Refinement procedure

Resolution	41.600 - 1.680
R-factor	0.1567
Rwork	0.155
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kpa
RMSD bond length	0.015
RMSD bond angle	1.405
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.680	1.680
Number of reflections	57404	57404
<I/σ(I)>	34.294
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.720	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	10% w/v PEG 20000, 20% v/v PEG MME 550, 0.03 M of each ethylene glycol (0.3M diethyleneglycol, 0.3M triethyleneglycol, 0.3M tetraethyleneglycol, 0.3 M pentaethyleneglycol), 0.1M MES/imidazole pH 6.5