Table 1. Data collection and refinement... | American Society of Hematology

Table 1.

Data collection and refinement statistics

Statistic	Measurement
Data collection statistics
Temperature	100K
Space group	P4₁
Cell dimensions, Ȧ; a, b, c	111.2, 111.2, 70.5
Resolution, Ȧ, range^*	100-2.00 (2.07-2.00)
Total no. observations	146053
No. unique observations	56521
Multiplicity	2.58
Data completeness, %^*	96.8 (97.1)
No. data greater than 2σ₁^*	73 (39.8)
I/σ₁^*	15.95 (2.12)
R_merge¹, %^*	6.5 (55.5)
Refinement statistics
Nonhydrogen atoms, no.
Protein	4766
Ligand	46
Water	395
Resolution, Ȧ, range	100-2.00
R_factor†, %	20.8
R_free‡, %	24.9
Rms deviations from ideality, Ȧ
Bond lengths	0.005
Bond angles	1.075
Impropers	0.667
Dihedrals	21.66
Ramachandran plot, most favored and allowed region, %	88 (11.6)
B factors, Ȧ²
Average main chain	39.7
Average side chain	43.0
Average water molecule	44.1
Ligand	26.0
Rms deviation bonded Bs	2.0

Statistic	Measurement
Data collection statistics
Temperature	100K
Space group	P4₁
Cell dimensions, Ȧ; a, b, c	111.2, 111.2, 70.5
Resolution, Ȧ, range^*	100-2.00 (2.07-2.00)
Total no. observations	146053
No. unique observations	56521
Multiplicity	2.58
Data completeness, %^*	96.8 (97.1)
No. data greater than 2σ₁^*	73 (39.8)
I/σ₁^*	15.95 (2.12)
R_merge¹, %^*	6.5 (55.5)
Refinement statistics
Nonhydrogen atoms, no.
Protein	4766
Ligand	46
Water	395
Resolution, Ȧ, range	100-2.00
R_factor†, %	20.8
R_free‡, %	24.9
Rms deviations from ideality, Ȧ
Bond lengths	0.005
Bond angles	1.075
Impropers	0.667
Dihedrals	21.66
Ramachandran plot, most favored and allowed region, %	88 (11.6)
B factors, Ȧ²
Average main chain	39.7
Average side chain	43.0
Average water molecule	44.1
Ligand	26.0
Rms deviation bonded Bs	2.0

The value in parentheses is for the highest resolution bin (approximate interval, 0.1A)

R_merge = Σ|/_hkl–</_hkl>|/Σ/_hkl

R_factor = Σ/_hkl||Fo–|Fc|||/Σ/_hkl|Fo| for all data except for 4%, which was used for the R_free calculation