1NKX

CRYSTAL STRUCTURE OF A PROTEOLYTICALLY GENERATED FUNCTIONAL MONOFERRIC C-LOBE OF BOVINE LACTOFERRIN AT 1.9A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	283
Detector technology	IMAGE PLATE
Collection date	2002-07-12
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	63.359, 50.471, 65.934
Unit cell angles	90.00, 107.72, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.202
Rwork	0.192
R-free	0.22100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blf
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.057	0.230
Total number of observations	172337 *
Number of reflections	29084
<I/σ(I)>	17.5	3.6
Completeness [%]	97.0	84
Redundancy	20. *	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	25 *	0.1M MES, 25% POLYETHYLENE GLYCOL MONOMETHYL ETHER 550 AND 0.01 M ZINC SULPHATE, pH 6.5, VAPOR DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	50 (mg/ml)
2	1	reservoir	MES	0.1 (M)	pH6.5
3	1	reservoir	PEG550 MME	25 (%(v/v))
4	1	reservoir	zinc sulphate heptahydrate	0.01 (M)