8B50

Crystal structure of a Fab fragment in complex with L-hydroxycoumarylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 31
Unit cell lengths	70.914, 70.914, 91.043
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.600 - 1.670
R-factor	0.1922
Rwork	0.191
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpt
RMSD bond length	0.009
RMSD bond angle	1.591
Data reduction software	XDS (December 6, 2010)
Data scaling software	SCALA (3.3.20)
Phasing software	BALBES (0.0.1.Mar_31_2008)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.413	45.522	1.760
High resolution limit [Å]	1.670	5.280	1.670
Rmerge		0.067	0.748
Rmeas	0.111	0.078	0.898
Rpim	0.056	0.040	0.490
Total number of observations	208366	5713	20564
Number of reflections	57236	1672	6722
<I/σ(I)>	7.1	13	1.3
Completeness [%]	96.3	88.3	77.6
Redundancy	3.6	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	polyethylene glycol 6000, magnesium chloride