4X0K

Engineered Fab fragment specific for EYMPME (EE) peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	53.559, 67.131, 71.877
Unit cell angles	71.30, 78.10, 85.31

Refinement procedure

Resolution	32.965 - 2.040
R-factor	0.1667
Rwork	0.165
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sob
RMSD bond length	0.004
RMSD bond angle	0.880
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.040	5.560	2.050
Rmerge	0.084	0.044	0.580
Total number of observations	226592
Number of reflections	57696
<I/σ(I)>	8.9
Completeness [%]	98.0	99.5	96.8
Redundancy	3.9	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1 M HEPES (pH 7.5), 100 mM calcium acetate, 20-26% (w/v) PEG 8000, and 3% 1-propanol