Table 1.

Data collection and refinement statistics for Fab 4B2 complexed with 1b

Crystallographic parameter	Value
Data collection
Space group	P21
Unit cell	a = 45 Å, b = 87.2 Å, c = 128.8 Å, β = 97.6°
Resolution	20–1.87 Å
(Outer resolution shell)	1.9–1.87 Å
No. of observations	155,936
Unique reflections	79,647
Completeness	98.0% (94.9%)*
Mean I/σ	20 (3.3)*
Rsym	0.039 (0.201)*
I > 2σI	89.2% (63.9%)*
Redundancy	1.84 (1.87)*
Refinement statistics
Protein residues	868
Water molecules	325
Sulfate ion	1
Ligand molecules	2
Rcryst†	0.198 (0.274)*
Rfree†‡	0.218 (0.281)*
Deviations from ideal geometry, rms
Bond length deviation	0.006 Å
Bond angle deviation	1.41°
B values
Average B value of protein atoms	29.8 Å2
Average B value of water molecules	41.1 Å2
Average B value of ligand	31.1 Å2

^*Values for highest-resolution shell are given in parentheses. 

^† All data (F > 2σ_F). 

^‡ Of the data, 10% were set aside for the R_free calculation during the entire refinement.