6PYD

Structure of 3E9 antibody Fab bound to 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	CCD
Collection date	2015-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9900
Spacegroup name	P 1
Unit cell lengths	49.920, 67.690, 71.986
Unit cell angles	97.37, 106.35, 107.00

Refinement procedure

Resolution	67.230 - 2.000
R-factor	0.23098
Rwork	0.229
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pub
RMSD bond length	0.008
RMSD bond angle	1.333
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.031	0.324
Rmeas	0.043	0.458
Rpim	0.031	0.324
Number of reflections	51985	1404
<I/σ(I)>	17.4	1.4
Completeness [%]	89.7	47.5
Redundancy	1.9	1.6
CC(1/2)		0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Ammonium sulfate, PEG 3350, pH 6.0