5F72

De novo design and crystallographic validation of antibodies targeting a pre-selected epitope

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91731
Spacegroup name	P 1 21 1
Unit cell lengths	70.499, 69.808, 99.562
Unit cell angles	90.00, 92.23, 90.00

Refinement procedure

Resolution	29.690 - 1.850
R-factor	0.22531
Rwork	0.223
R-free	0.26531
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ivk 1x2j
RMSD bond length	0.023
RMSD bond angle	2.020
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.930
High resolution limit [Å]	1.850	1.850
Rmerge	0.049	0.397
Number of reflections	85901
<I/σ(I)>	11.2
Completeness [%]	99.1
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	20% PEG3000, 200mM Sodium Acetate