7QZ9

Transcriptional regulator LmrR with Trp-67 and Trp-96 replaced by the unnatural amino acid 5,6-difluoroTrp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.911650
Spacegroup name	C 1 2 1
Unit cell lengths	102.377, 34.969, 68.107
Unit cell angles	90.00, 97.54, 90.00

Refinement procedure

Resolution	43.390 - 2.310
R-factor	0.2324
Rwork	0.229
R-free	0.28950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8b
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.390	43.390	2.390
High resolution limit [Å]	2.310	8.930	2.310
Rmerge	0.041	0.016	1.463
Rmeas	0.049	0.020	1.719
Rpim	0.026	0.011	0.895
Total number of observations	36134	582	3526
Number of reflections	10549	199	1001
<I/σ(I)>	9	28.7	0.6
Completeness [%]	97.8	96.6	95.1
Redundancy	3.4	2.9	3.5
CC(1/2)	1.000	0.999	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	293	Protein solution: 6 mg/ml in 20 mM Tris-HCl, pH 8.0, 300 mM NaCl. Reservoir solution: 100 mM SPG buffer, pH 6.1, 25% PEG 1500