7U5Q

Crystal structure of transcriptional regulator, GntR family, from Brucella melitensis

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	2021-07-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	79.320, 83.350, 116.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.850 - 3.000
R-factor	0.1929
Rwork	0.188
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RoseTTAfold model
RMSD bond length	0.004
RMSD bond angle	0.664
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge	0.080	0.051	0.863
Rmeas	0.087	0.056	0.941
Number of reflections	15851	182	1170
<I/σ(I)>	13.25	26.44	2.37
Completeness [%]	99.2	84.3	100
Redundancy	6.115	5.198	6.182
CC(1/2)	0.998	0.998	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Molecular Dimensions / Calibre Morpheus screen condition B10 (10% w/v PEG8000, 20% v/v ethylene glycol, 30 mM sodium fluoride, 30 mM sodium bromide, 30 mM sodium iodide, 100 mM bicine/Trizma base, pH 8.5) + 30 mg/mL BrmeB.18158.b.B1.PS02075, tray 321296 b10 drop2, direct cryoprotection, puck: agh1-4