8FW0

MtrR from Neisseria gonorrhoeae bound to beta-Estradiol

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)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	219.312, 84.593, 59.114
Unit cell angles	90.00, 103.12, 90.00

Refinement procedure

Resolution	46.460 - 2.370
Rwork	0.192
R-free	0.24360
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.889
Data reduction software	MOSFLM
Data scaling software	DIALS
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.460	2.460
High resolution limit [Å]	2.370	2.370
Number of reflections	41450	3907
<I/σ(I)>	10.7
Completeness [%]	95.5	99.74
Redundancy	5.3
CC(1/2)	0.999	0.979

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1200 mM Sodium phosphate monobasic/800 mM Potassium phosphate dibasic, 100 mM CAPS/Sodium hydroxid pH 10.5, 200 mM Lithium sulfate