Table 2.

Data collection and refinement statistics.

ovPGHS-1 Structure	Unoccupied	Flurbiprofen (Native/R120Q)	Nimesulide	ASA/Diclofenac	Flurbiprofen
Space group	P65	P65	P65	P65	P65
Twin operator	-h-k, k, -l	-h-k, k, -l	-h-k, k, -l	-h-k, k, -l	h+k, -k, -l
Refined twin fraction	0.488	0.467	0.496	0.499	0.498
a = b, c (Å)	181.907, 102.579	182.483, 103.095	181.709, 103.454	182.327, 103.106	181.49, 103.661
α = β, γ	90, 120	90, 120	90, 120	90, 120	90, 120
Resolution (Å)	50.0 – 3.05	50.0-2.75	30.0 – 2.75	30.0 – 2.60	31.63 - 2.90
No. of unique reflections	35,349	48,759	46,907	57,157	41,602
I/sigma (outer shell)	24.00 (4.00)	24.33(2.23)	17.04 (2.03)	23.74 (2.04)	14.7 (3.6)
Completeness (outer shell)	99.6 (97.6)	98.99 (87.36)	95.51(70.0)	97.8 (79.3)	99.75 (97.86)
Average redundancy	11.0 (8.6)	7.2(4.1)	6.8 (3.3)	7.1 (3.8)	9.7 (9.4)
Rsym, all data (outer shell)	9.9 (53.0)	7.5(55.5)	8.8 (56.5)	7.7 (49.7)	10.5 (61.4)
No. of atoms in refinement	9486	9498	9308	9423	9434
Rfactor	20.39	17.76	18.49	18.38	17.78
Rfree	23.45	20.18	21.46	19.20	20.32
RMSD in bond distance (Å)	0.006	0.007	0.006	0.006	0.006
RMSD in bond angle (°)	1.044	1.135	0.972	1.025	0.909
Average B factor, protein (Å2)	45.106	34.471	42.449	24.738	40.43
Ligand in monomer A	58.30	44.80	50.40	33.00	58.90
Ligand in monomer B	N/A		46.50	36.10	54.70
Residues in preferred regions (%)	96.01	95.64	95.27	97.18	97.19
Residues in allowed regions (%)	3.45	4.27	4.73	2.55	2.72
Outliers	0.54	0.09	0	0.27	0.09
Clash score	9.79	8.2	10.25	7.86	8.56
Molprobity score	2.18	2.27	2.27	2.05	2.12
Residues with bad bonds (%)	0	0.09	0	0	0
Residues with bad angles (%)	0.18	0.27	0.09	0	0
Cβ deviations >0.25Å	0	0	0	0	0
Rotamer outliers (%)	3.37	4.86	3.47	4.16	4.71