. 2009 Feb 23;18(5):893–908. doi: 10.1002/pro.96

Table I.

X-ray Data Collection and Refinement Statistics for T4L mutants A82R1, V131R1, and T151R1^a

	A82R1	V131R1 LT	V131R1 RT	T151R1 LT	T151R1 RT
Data Collection
Reflections observed	213,135	381,252	257,068	140,604	28,187
Unique reflections	22,843	21,086	12,597	18,230	9,516
Temperature (K)	100	100	291	100	291
Wavelength (Å)	1.5418	1.5418	1.5418	1.5418	1.5418
Resolution (Å)	80–1.70	100–1.75	80–2.10	80–1.80	80–2.30
Highest Resolution Shell (Å)	1.76–1.70	1.81–1.75	2.18–2.10	1.86–1.80	2.38–2.30
Space group	P3₂21	P3₂21	P3₂21	P3₂21	P3₂21
R_sym (%)	5.7 (31.4)	5.5 (36.8)	12.3 (48.3)	4.1 (16.2)	15.9 (50.1)
I/σ	41.2 (5.98)	48.9 (8.1)	31.2 (8.2)	39.2 (6.1)	9.6 (3.3)
Completeness (%)	99.8 (99.9)	99.8 (100)	99.8 (100)	97.8 (86.7)	98.7 (98.3)
Unit cell dimensions
a (Å)	60.293	60.405	60.868	59.486	60.657
b (Å)	60.293	60.405	60.868	59.486	60.657
c (Å)	96.079	96.055	96.818	95.086	96.448
Refinement
Resolution (Å)	52.20–1.70	51.99–1.75	35.70–2.10	31.7–1.80	26.27–2.30
Reflections used	21,562	19,921	12,558	18,197	9,410
R_cryst^b (%)	18.7	19.2	15.2	18.6	17.3
R_free^c (%)	20.6	22.4	19.9	22.4	21.6
Number of non-H atoms
Protein	1337	1351	1346	1329	1311
Non-protein	236	220	107	179	53
RMS deviations
Bond lengths (Å)	0.009	0.010	0.007	0.004	0.004
Bond angles (°)	1.286	1.658	1.202	0.905	0.871
Average B-factor (Å²)
Protein atoms	17.2	19.7	26.8	16.9	26.2
Non-protein atoms	27.8	29.6	37.4	24.4	31.9
PDB accession code	1ZYT	2CUU	3G3V	3G3X	3G3W

Highest resolution shell data shown in parenthesis.

R_cryst = ∑||F_obs|−|F_calc||/∑|F_obs|, where F_obs and F_calc are the observed and calculated structure factor amplitudes, respectively.

R_free is R_cryst calculated using 5% of the data, randomly chosen and omitted from refinement.