4S3R

Amylomaltase MalQ from Escherichia coli in complex with the pseudo-heptasaccharide acarviosine-glucose-acarbose

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98206, 0.98004, 0.97982, 0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	65.000, 75.830, 163.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.250 - 2.100
R-factor	0.1709
Rwork	0.169
R-free	0.20480
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.200
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.075	0.026	0.584
Number of reflections	48101	517	6153
<I/σ(I)>	17.19	41.25	3.53
Completeness [%]	100.0	98.7	100
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	12 %(w/v) PEG3350, 350 mM NaCl, 20 mM Tris-HCl, protein concentration 13 mg/ml, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K