4UIM

crystal structure of quinine-dependent Fab 314.3

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	2012-11-10
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	67.320, 145.240, 101.490
Unit cell angles	90.00, 90.88, 90.00

Refinement procedure

Resolution	49.367 - 2.700
R-factor	0.2223
Rwork	0.222
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uik
RMSD bond length	0.005
RMSD bond angle	1.018
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	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.260
Number of reflections	53487
<I/σ(I)>	0	0.9
Completeness [%]	99.9	100
Redundancy	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		40% PEG 400, 200 MM MGCL2, AND 100 MM SODIUM CITRATE PH 5.5