6BRB

Novel non-antibody protein scaffold targeting CD40L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-15
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 3 2 1
Unit cell lengths	93.528, 93.528, 66.685
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.480 - 2.820
R-factor	0.22988
Rwork	0.225
R-free	0.27321
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 1ALY & 1TEN
RMSD bond length	0.007
RMSD bond angle	1.271
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.480	2.830
High resolution limit [Å]	2.820	2.820
Rmerge	0.195	0.796
Rmeas	0.208
Rpim	0.073	0.349
Number of reflections	8406	549
<I/σ(I)>	8.1
Completeness [%]	99.9
Redundancy	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	40% v/v PEG600, 0.1 M sodium acetate, 0.2 M magnesium chloride