6PYC

Structure of kappa-on-heavy (KoH) antibody Fab bound to the cardiac hormone marinobufagenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9798
Spacegroup name	I 4 2 2
Unit cell lengths	128.483, 128.483, 333.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.440 - 3.600
R-factor	0.2364
Rwork	0.234
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yhy 5dqd 4lrn 1eeq 4wcy
RMSD bond length	0.004
RMSD bond angle	1.390
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	3.660
High resolution limit [Å]	3.600	3.600
Rmerge	0.298	1.118
Rmeas	0.320	1.215
Rpim	0.111	0.452
Number of reflections	15341	766
<I/σ(I)>	5.5
Completeness [%]	91.9	93.4
Redundancy	8.4	7.9
CC(1/2)		0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M citric acid; 0.8 M ammonium sulfate; pH 5.0