1NC4

Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd-DOTA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-05-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	67.569, 82.239, 160.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.390 - 2.250
R-factor	0.208
Rwork	0.208
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gig
RMSD bond length	0.013
RMSD bond angle	28.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.089	0.257
Total number of observations	126214 *
Number of reflections	39939	3602 *
<I/σ(I)>	14.3	5.07
Completeness [%]	91.0	83.4
Redundancy	3.16	2.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290 *	PEG 8000, HEPES, sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)	pH7.5
2	1	reservoir	PEG8000	18-20 (%)
3	1	drop	Fab	9.7 (mg/ml)