4J8T

Engineered Digoxigenin binder DIG10.2

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	2012-12-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.5998
Spacegroup name	P 65
Unit cell lengths	74.368, 74.368, 161.097
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.244 - 2.050
R-factor	0.2126
Rwork	0.211
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.153
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.101	0.069	0.336
Number of reflections	30506
<I/σ(I)>	16.2
Completeness [%]	96.5	99.9	72
Redundancy	15.8	18.5	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1M Acetate pH5.5, 1.5% MPD, 2.5M NaCl, 12% PEG1500, VAPOR DIFFUSION, HANGING DROP, temperature 298K