7QZ7

Transcriptional regulator LmrR with bound daunomycin and with Trp-67 and Trp-96 replaced by 5,6,7-trifluoroTrp

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	2015-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91165
Spacegroup name	C 1 2 1
Unit cell lengths	102.495, 35.091, 68.074
Unit cell angles	90.00, 98.01, 90.00

Refinement procedure

Resolution	33.710 - 2.300
R-factor	0.2285
Rwork	0.225
R-free	0.29040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8b
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.710	33.710	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.048	0.032	0.865
Rmeas	0.059	0.039	1.056
Rpim	0.034	0.022	0.599
Total number of observations	30722	531	3167
Number of reflections	10772	204	1072
<I/σ(I)>	9.1	26	1.1
Completeness [%]	98.6	96.4	98.9
Redundancy	2.9	2.6	3
CC(1/2)	0.998	0.997	0.509

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