4M93

Unliganded 2 crystal structure of S25-26 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	118.894, 88.806, 101.890
Unit cell angles	90.00, 102.06, 90.00

Refinement procedure

Resolution	24.870 - 2.090
R-factor	0.2194
Rwork	0.218
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m7j
RMSD bond length	0.010
RMSD bond angle	1.458
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.160
High resolution limit [Å]	2.090	4.490	2.090
Rmerge	0.114	0.076	0.577
Number of reflections	61241
<I/σ(I)>	12.6
Completeness [%]	98.1	98.8	96.8
Redundancy	3.2	3.3	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	0.1M MES, 0.2M calcium acetate, 10% (V/V) isopropanol, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K