TABLE 1.

Data collection and refinement for LapB and its complex with a substrate or product

	LapBa	LapB-4-methylcatechola	LapB-3-methylcatechola
Data collection
Wavelength (Å)	1.23983	1.23985	1.00000
Ligand (mm)		5	5
Cell dimensions
a, b, c (Å)	94.9, 97.0, 133.4	96.1, 97.6, 133.7	95.9, 97.4, 133.5
α, β, γ (deg)	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Resolution (Å)	50.0-2.3 (2.38-2.30)b	50.0-1.94 (2.01-1.94)	50.0-2.0 (2.07-2.00)
Unique reflections	55,660	93,774	85,226
Completeness (%)	99.9 (99.4)	99.9 (100.0)	100.0 (100.0)
Redundancy	13.0	11.5	7.7
I/σ (I)	23.2 (3.6)	35.9 (2.7)	18.8 (3.2)
Rsym (%)c	11.9 (65.2)	7.1 (75.4)	11.1 (57.6)
Refinement
Resolution (Å)	50.0-2.3	50.0-1.94	50.0-2.0
No. of reflections
Working set/test set	42,020/4,721	73,387/8,169	64,010/7,191
Rwork (%)d	20.1	24.4	22.2
Rfree (%)d	26.9	27.8	26.9
r.m.s.d. from ideal geometry
Bond lengths (Å)	0.009305	0.012134	0.006015
Bond angles (degrees)	1.61074	1.88504	1.39185
Average B-factor (Å2)	30.4	30.4	26.9
No. of molecules
Protein atoms	9,277	9,328	9,399
Water atoms	332	351	409
Ligand atoms	38	33
Ramachandran analysis
Most favored/allowed (%)	85.2/14.8	87.3/12.7	87.8/12.2
Disallowed (%)	0	0	0

^a Residue ranges: substrate-free LapB, subunit A (Ala-2–Arg-298) and subunits B, C and D (Ala-2–Phe-289); LapB-4-methylcatechol, subunits A and B (Ala-2–Phe-289), and subunits C and D (Ala-2–Gln-297); LapB-3-methylcatechol, subunit A (Ala-2–Arg-298), subunits B and D (Ala-2–Phe-289), and subunit C (Ala-2–Gln-297).

^b Numbers in parentheses refer to data in the highest resolution shell.

^cR_sym = Σ|I_h − <I_h>|/ΣI_h, where I_h is the observed intensity and <I_h> is the average intensity.

^d R_work = Σ‖F_obs|-k|F_cal‖/Σ|F_obs|; R_free was calculated using 10% of the data excluded from refinement.