3IB0

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 diclofenac

Replaces:  2B6DReplaces:  3HWV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	203
Detector technology	IMAGE PLATE
Collection date	2005-09-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.8
Spacegroup name	P 1 21 1
Unit cell lengths	61.432, 49.865, 65.165
Unit cell angles	90.00, 107.10, 90.00

Refinement procedure

Resolution	62.260 - 1.400
R-factor	0.204
Rwork	0.193
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nkx
RMSD bond length	0.006
RMSD bond angle	1.467
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.4.0077)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.260	1.430
High resolution limit [Å]	1.400	1.400
Number of reflections	70446
Completeness [%]	99.6	100

Crystallization Conditions

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