TABLE 1.

Data collection and refinement statistics

Statistics in parenthesis are for the highest resolution bin. DTPA, diethylenetiamine pentaacetic acid GdIII.

Data set	Native	M102RTrypsn	DTPA derivative (M102RTrypsin)	R167ETrypsin
Space group	P212121	I422	I422	P41212
Unit cell (Å, °)	a = 38.1, b = 119.532, c = 231.725	a = 101.1, c = 275.6	a = 101.5, c = 275.6	a = 55.3, c = 282.5
Resolution (Å)	40-2.8 (2.8-2.95)	40-2.2 (2.24-2.2)	40-2.5 (2.64-2.5)	40-1.8 (1.9-1.8)
Completeness (%)	99.0 (98.2)	99.3 (99.5)	100.0 (100.0)	94.5 (75.3)
Redundancy	7.8 (7.4)	7.8 (7.7)	12.5 (11.7)	7.0 (2.7)
I (mean (S.D.))	18.7 (6.5)	27.0 (6.0)	19.4 (4.2)	19.3 (2.8)
Rsym	0.077 (0.277)	0.060 (0.366)	0.084 (0.557)	0.061 (0.355)
Wilson B factor (Å2)	39.6	36.0	56.4	15.7
Model and refinement data
Resolution (Å)	40-2.8 (2.9-2.8)	40-2.2 (2.2-2.28)		40-1.8 (1.8-1.86)
Unique reflections	26120 (2734)	35308 (3097)		39399 (2492)
Rcryst (%)	22.5 (33.9)	19.3 (24.3)		18.0 (23.8)
Rfree (%, 5% of data)	30.1 (46.6)	22.2 (32.0)		22.1 (30.0)
Contents of model
Residues (1–x)	A1–210, B1–212, C4–212, D3–210	A1–102, A112–213, B1–107, B109–214		A1–102, A111–213, B1–101, B112–214
Waters	-	190		323
Other	-	10 (SO4 × 2)		-
Atoms total	6610	3505		3542
Average B-factor (Å2)
Protein/waters	38.1	40.5/64.2		17.9/26.1
RMSD
Bond lengths (Å)/angles (°)	0.008/1.19	0.007/0.978		0.010/1.18
MolProbity statistics
Ramachandran
Favored/outliers (%)	90.3/0.24	97.3/0.0		99.0/0.0
Rotamer outliers (%)	4.7	0.87		1.5
Clash scorea	24.1 (81st percentile)	5.6 (98th percentile)		45.6 (97th percentile)
Overall scorea	2.92 (71st percentile)	1.43 (99th percentile)		1.36 (97th percentile)

^a The scores are ranked according to structures of similar resolution as formulated in MolProbity.