4S3P

Amylomaltase MalQ from Escherichia coli, apo structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 2 2 21
Unit cell lengths	85.337, 106.811, 217.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.840 - 2.800
R-factor	0.1819
Rwork	0.180
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s3r
RMSD bond length	0.007
RMSD bond angle	1.087
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.900
High resolution limit [Å]	2.800	10.000	2.800
Rmerge	0.131	0.025	0.672
Number of reflections	49608	1156	4885
<I/σ(I)>	13.52	41.51	2.82
Completeness [%]	99.5	93.1	99.9
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1.2 M Na3Citrate, 250 mM NaCl, 20 mM Tris-HCl, protein concentration 13 mg/ml, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K