3IB1

Structural basis of the prevention of NSAID-induced damage of the gastrointestinal tract by C-terminal half (C-lobe) of bovine colostrum protein lactoferrin: Binding and structural studies of C-lobe complex with indomethacin

Replaces:  2ALTReplaces:  3HWZ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2005-08-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	63.839, 50.654, 66.119
Unit cell angles	90.00, 107.56, 90.00

Refinement procedure

Resolution	62.990 - 2.200
R-factor	0.212
Rwork	0.209
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nkx
RMSD bond length	0.020
RMSD bond angle	2.231
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.990	2.300
High resolution limit [Å]	2.200	2.200
Number of reflections	17853
Completeness [%]	91.0	93

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	25% PEG MONOMETHYL ETHER-550, 0.1M MES, 0.01M ZNSO4, PH6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K