7QZ8

Transcriptional regulator LmrR with bound daunomycin and 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	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976250
Spacegroup name	C 1 2 1
Unit cell lengths	104.146, 35.744, 71.154
Unit cell angles	90.00, 97.69, 90.00

Refinement procedure

Resolution	70.510 - 2.300
R-factor	0.2443
Rwork	0.241
R-free	0.31720
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]	70.510	70.510	2.210
High resolution limit [Å]	2.150	9.120	2.150
Rmerge	0.052	0.044	1.132
Rmeas	0.063	0.058	1.376
Rpim	0.036	0.037	0.771
Total number of observations	44105	543	3618
Number of reflections	14279	202	1178
<I/σ(I)>	8.7	23.6	0.7
Completeness [%]	98.9	95.8	99
Redundancy	3.1	2.7	3.1
CC(1/2)	0.978	0.953	0.431

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