7QZ5

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

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	2015-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972420
Spacegroup name	C 1 2 1
Unit cell lengths	103.624, 35.494, 70.914
Unit cell angles	90.00, 95.16, 90.00

Refinement procedure

Resolution	35.310 - 1.800
R-factor	0.22
Rwork	0.218
R-free	0.24980
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]	43.570	43.570	1.840
High resolution limit [Å]	1.800	9.010	1.800
Rmerge	0.032	0.031	1.041
Rmeas	0.039	0.038	1.251
Rpim	0.022	0.023	0.686
Total number of observations	72652	549	4014
Number of reflections	23803	200	1326
<I/σ(I)>	8.3	14.6	1.1
Completeness [%]	98.9	93	94.8
Redundancy	3.1	2.7	3
CC(1/2)	0.999	0.997	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Protein solution: 6 mg/ml in 20 mM Tris-HCl, pH 8.0, 300 mM NaCl. Reservoir solution: 100 mM HEPES, pH 7.0, 200 mM NH4Cl, 20% PEG 6000