4UIK

crystal structure of quinine-dependent Fab 314.1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	287
Detector technology	CCD
Collection date	2009-11-14
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	73.750, 73.750, 190.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.147 - 2.000
R-factor	0.1884
Rwork	0.188
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FAB FRAGMENT FROM PDB ENTRY 3T3P
RMSD bond length	0.007
RMSD bond angle	1.149
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.170
Number of reflections	40094
<I/σ(I)>	18.2	8.7
Completeness [%]	96.6	80.4
Redundancy	5.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		15% PEG 6000, 10 MM MGCL2, AND 50 MM KCL, pH 7.5