1PSK

THE CRYSTAL STRUCTURE OF AN FAB FRAGMENT THAT BINDS TO THE MELANOMA-ASSOCIATED GD2 GANGLIOSIDE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1990-10
Detector	SIEMENS
Spacegroup name	P 1 21 1
Unit cell lengths	37.600, 94.100, 67.400
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	8.000 - 2.800
R-factor	0.204
Rwork	0.204
R-free	0.32600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbj
RMSD bond length	0.008
RMSD bond angle	28.000 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.0)
Refinement software	X-PLOR (3.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.000
High resolution limit [Å]	2.800	2.800
Rmerge	0.104	0.147
Total number of observations	33212 *
Number of reflections	14677	2021 *
<I/σ(I)>	2
Completeness [%]	96.1	95.4
Redundancy	2.3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		30% (W/V) PEG 4000, 1% MPD, TRIS BUFFER, PH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG4000	30 (%)
2	1	1	MPD	1 (%)
3	1	1	Tris-HCl