5NBI

Principles for computational design of antibodies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97242
Spacegroup name	P 31 2 1
Unit cell lengths	67.909, 67.909, 182.181
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.730 - 2.100
R-factor	0.2199
Rwork	0.218
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qq9 4jfz
RMSD bond length	0.010
RMSD bond angle	1.450
Data reduction software	iMOSFLM
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.730	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.074	0.590
Number of reflections	28196	10429
<I/σ(I)>	6.5	1.3
Completeness [%]	93.0	85.9
Redundancy	10.9	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M NH4CH3CO2 0.05M Mg(CH3CO2)2 0.05M Cacodylate pH=6.5 15% PEG 8000