6BSB

Crystal structure of the Mucin-1 SEA domain, L1105M mutant, Selenium-derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9791
Spacegroup name	P 31 2 1
Unit cell lengths	43.700, 43.700, 79.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.147 - 1.600
R-factor	0.177
Rwork	0.175
R-free	0.22170
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	0.892
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX (dev_2306)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.700
High resolution limit [Å]	1.600	15.000	1.600
Rmerge	0.054	0.031	0.492
Rmeas	0.058	0.033	0.577
Number of reflections	22032	13	3347
<I/σ(I)>	20.22	60.43	2.19
Completeness [%]	98.2	100	89.6
Redundancy	6.832	7.077	3.669
CC(1/2)	0.999	0.999	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	Native crystals (see related entry) were used as seeds in a drop of 1:1 mix of the SeMet-derivative (9 mg/ml in 10 mM Tris-Cl, pH 7.4) and reservoir solution (0.1 M sodium acetate trihydrate pH 4.6, 1.75 M sodium chloride, 0.2 M ammonium sulfate).