Table 1. Crystallographic statistics.

Values in parentheses are for the outer resolution shell.

Compound	2	3	4	5	6
PDB code	5byy	5byz	4zsg	4zsj	4zsl
Beamline	X06SA, SLS	X06SA, SLS	ID23.1, ESRF	I02, DLS	MX2, AS
Wavelength (Å)	1.00003	1.00003	0.972	0.979	0.950
Detector	Pilatus 6M	Pilatus 6M	ADSC Q315 CCD	ADSC Q315 CCD	ADSC Q315 CCD
Data-collection date	11/06/2012	10/05/2012	22/11/2012	11/07/2013	29/08/2013
Space group	P41212	P41212	P41212	P41212	P41212
Unit-cell parameters
a = b (Å)	92.79	93.40	92.53	93.04	92.69
c (Å)	107.30	116.28	107.48	110.61	111.04
Resolution range (Å)	70.19–2.79 (3.04–2.79)	72.82–1.65 (1.74–1.65)	50.0–1.79 (1.85–1.79)	71.2–2.48 (2.54–2.48)	47.63–2.25 (2.32–2.25)
Completeness (%)	99.9 (100)	99.5 (99.8)	99.4 (98.7)	99.9 (99.8)	99.8 (98.1)
Unique reflections	12125	62054	44410	17842	23699
Multiplicity	5.9 (5.7)	7.1 (7.0)	10.6 (10.8)	10.8 (11.3)	7.9 (7.7)
Mean I/σ(I)	21.7 (4.0)	24.2 (3.3)	20.9 (1.7)	19.1 (3.5)	17.5 (1.9)
R merge †	0.069 (0.440)	0.046 (0.690)	0.055 (1.257)	0.110 (0.719)	0.089 (1.203)
R value‡ (%)	22.3	17.4	20.6	17.0	17.7
R free § (%)	27.3	19.2	23.5	23.0	21.9
Non-H protein atoms	2739	2960	2794	2794	2737
Non-H ligand atoms	35	34	20	21	25
Solvent molecules	17	337	344	261	276
R.m.s. deviations from ideal values
Bond lengths (Å)	0.008	0.009	0.010	0.010	0.010
Bond angles (°)	1.07	1.20	1.02	1.06	1.00
Average B value for protein (Å2)	23.3	21.7	55.2	47.9	46.6
Average B value for ligand (Å2)	62.0	23.9	39.2	68.2	73.7
Average B value for water (Å2)	14.5	30.3	57.6	56.6	56.4
φ, ψ angle distribution for residues¶
In favoured regions (%)	95	95.7	94.3	95.3	95.9
In allowed regions (%)	4.2	3.6	4.8	4.1	3.8
In outlier regions (%)	0.8	0.7	0.9	0.6	0.3

^† R _merge = .

^‡ R = .

^§ R _free is the cross-validation R factor computed for a test set consisting of 5% of the unique reflections.

^¶Ramachandran statistics as defined by Coot.