8FW3

MtrR from Neisseria gonorrhoeae bound to Testosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-30
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97864
Spacegroup name	I 1 2 1
Unit cell lengths	58.913, 84.868, 212.515
Unit cell angles	90.00, 92.25, 90.00

Refinement procedure

Resolution	48.370 - 2.220
R-factor	0.2097
Rwork	0.208
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8fw0
RMSD bond length	0.008
RMSD bond angle	0.916
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	2.290
High resolution limit [Å]	2.220	2.220
Number of reflections	51794	4520
<I/σ(I)>	17.3
Completeness [%]	99.9	99.9
Redundancy	7.3
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1200 mM Sodium phosphate monobasic/800 mM Potassium phosphate dibasic, 100 mM CAPS/Sodium hydroxide pH 10.5, 200 mM Lithium Sulfate