7QZ6

Transcriptional regulator LmrR with bound daunomycin and with Trp-67 and Trp-96 replaced by 5-fluoroTrp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976250
Spacegroup name	C 1 2 1
Unit cell lengths	103.157, 35.382, 67.787
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	43.470 - 2.150
R-factor	0.2289
Rwork	0.226
R-free	0.28480
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]	43.470	43.470	2.220
High resolution limit [Å]	2.150	8.860	2.150
Rmerge	0.038	0.032	0.638
Rmeas	0.045	0.039	0.756
Rpim	0.025	0.022	0.401
Total number of observations	45664	627	4037
Number of reflections	13450	212	1174
<I/σ(I)>	14.1	39.5	1.7
Completeness [%]	99.5	98.6	99.7
Redundancy	3.4	3	3.4
CC(1/2)	0.999	0.998	0.480

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