6I8N

Crystal structure of LmrR with V15 replaced by unnatural amino acid 4-amino-L-phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033200
Spacegroup name	P 21 21 21
Unit cell lengths	35.727, 55.149, 145.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.903 - 1.790
R-factor	0.1734
Rwork	0.172
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8c
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14rc1_3161)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.360	48.360	1.820
High resolution limit [Å]	1.790	9.120	1.790
Rmerge	0.067	0.037	0.634
Rmeas	0.070	0.039	0.661
Rpim	0.020	0.012	0.185
Total number of observations	352691	2810	17511
Number of reflections	27893	262	1435
<I/σ(I)>	22.2	50	3.7
Completeness [%]	99.6	99.1	92.8
Redundancy	12.6	10.7	12.2
CC(1/2)	0.999	0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium propionate/cacodylate/bis-tris propane buffer, pH 7.0, 25% PEG 1500