5BVB

Engineered Digoxigenin binder DIG5.1a

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	2012-09-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	60.732, 68.623, 72.084
Unit cell angles	90.00, 113.56, 90.00

Refinement procedure

Resolution	47.600 - 2.060
Rwork	0.190
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z1s
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (REFMAC 5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.130
High resolution limit [Å]	2.060	4.440	2.060
Rmerge	0.068	0.045	0.235
Total number of observations	235487
Number of reflections	32939
<I/σ(I)>	13.4
Completeness [%]	97.2	99.7	87
Redundancy	7.1	7.2	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2M Ammonium acetate, 0.1M Bis-Tris pH5.5, 22.5% PEG3350