Table 1.

Selected crystallographic data and statistics

	apo–LmrR	LmrR–drug complexes
		H33342	Daunomycin
Data analysis
Space group	C2221	P43212	P212121
Unit cell (Å)
a	46.6	34.9	35.4
b	52.6	34.9	53.0
c	174.9	197.0	147.1
Resolution (Å)	35–2.0	65–2.2	70–2.2
Rmergea	0.04 (0.5)b	0.05 (0.206)	0.036 (0.273)
Mean I/σI	46.6 (2.0)	21.1 (4.8)	28.9 (3.8)
Completeness (%)	100 (99.3)	99.8 (99.0)	96.0 (99.9)
Unique reflections	15 006	6948	17 020
Redundancy	6.7 (7.8)	3.9 (2.9)	3.0 (3.5)
Refinement statistics
Resolution (Å)	23–2.0	50–2.2	50–2.2
Rwork/Rfreec	0.22/0.27	0.21/0.26	0.23/0.27
No. of non-H atoms
Protein	1693	850	1834
Ligand	—	34	38
Waters	83	27	43
Root mean square deviations in
Bond length (Å)	0.011	0.013	0.016
Bond angles (deg)	1.4	0.9	0.7
Average B-values (Å2)
Protein	15	21	23
Ligand	—	34	73
Ramachandran analysis
Most favoured (%)	99.0	98.0	98.0
Additional allowed (%)	1.0	2.0	2.0
aRmerge=ΣΣ∣Ihkl−Ihkl(j)∣/ΣΣIhkl, where Ihkl(j) is the observed intensity and Ihkl is the final average intensity value.
bValues in parentheses are for the highest resolution shell.
cRwork=Σ∣∣Fobs∣−∣Fcalc∣∣/Σ∣Fobs∣ and Rfree=Σ∣∣Fobs∣−∣Fcalc∣∣/Σ∣Fobs∣, where all reflections belong to a test set of 10% randomly selected data.