4NED

Crystal STRUCTURE OF C-LOBE OF BOVINE LACTOFERRIN COMPLEXED WITH FENOPROFEN AT 2.1 ANGSTROM RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	77
Detector technology	CCD
Collection date	2013-07-19
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	62.470, 50.070, 65.490
Unit cell angles	90.00, 107.32, 90.00

Refinement procedure

Resolution	37.890 - 2.100
R-factor	0.223
Rwork	0.223
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rgy
RMSD bond length	0.020
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	22358
<I/σ(I)>	22.3	2.1
Completeness [%]	98.3	90.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	298	0.01M ZnSO4, 0.1M MES, 25% PEG, Monomethyl Ether 550, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K