5XCS

Crystal structure of 12CA5 Fv-clasp fragment with its antigen peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-10
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	C 1 2 1
Unit cell lengths	93.870, 85.660, 76.540
Unit cell angles	90.00, 125.71, 90.00

Refinement procedure

Resolution	38.110 - 2.200
R-factor	0.21005
Rwork	0.208
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hil 5xcq
RMSD bond length	0.010
RMSD bond angle	1.425
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.830	2.330
High resolution limit [Å]	2.200	2.200
Number of reflections	24599
<I/σ(I)>	13.6	3.41
Completeness [%]	98.0	90.2
Redundancy	7.5	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M Na/K phosphate pH6.2, 1.4M (NH4)2SO4