Table 4. Comparison of refinement statistics for thermolysin.

Uncorrected data and data corrected for dynamical scattering, as well as different charge states of the Ca atoms, are compared. The charge of Zn was set to +2 for the uncorrected data and to +0.75 for the corrected data, as they provided the most realistic B-factor value for the Zn atom.

	Ca		Ca0.5+		Ca0.75+		Ca1+		Ca2+
	Uncorrecteddata	Corrected data	Uncorrected data	Corrected data	Uncorrecteddata	Corrected data	Uncorrected data	Corrected data	Uncorrected data	Corrected data
Ca1 B factor (Å2)	18.21	28.83	15.08	33.47	14.87	36.22	16.29	38.29	12.09	61.91
〈B factor〉 (Asp138 OD2, Glu177 OE1, Glu177 OE2, Asp185 OD1, Glu187 O, Glu190 OE1, Glu190 OE2) (Å2)	35.09	38.39	34.58	40.36	33.53	41.59	32.68	38.42	28.02	36.57
Ca2 B factor (Å2)	29.56	38.61	34.39	43.84	34.92	46.92	30.61	56.51	62.45	103.78
〈B factor〉 (Glu177 OE2, Asn183 O, Asp185 OD1, Glu190 OE2) (Å2)	36.58	39.84	36.77	41.61	36.20	42.69	34.93	40.43	32.32	39.55
Ca3 B factor (Å2)	18.51	26.38	21.98	26.01	18.27	26.73	11.63	30.88	28.80	52.69
〈B factor〉 (Asp57 OD1, Asp57 OD2, Asp59 OD1, Gln61 O) (Å2)	25.70	30.86	24.18	30.85	22.28	31.64	21.17	28.54	17.98	27.40
Ca4 B factor (Å2)	31.50	28.46	39.51	32.15	34.62	34.06	24.33	37.59	46.14	58.75
〈B factor〉 (Glu190 O, Tyr193 O, Thr194 O, Thr194 OG1, Ile197 O, Asp200 OD1) (Å2)	39.42	43.74	37.09	44.56	35.72	45.34	35.47	41.85	28.89	41.56
R work	0.202	0.175	0.200	0.179	0.201	0.183	0.205	0.184	0.212	0.201
R free	0.298	0.240	0.309	0.243	0.303	0.246	0.298	0.251	0.313	0.268