4TZ5

Ensemble refinement of the E502A variant of sacteLam55A from Streptomyces sp. SirexAA-E in complex with laminarihexaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	54.098, 100.960, 104.176
Unit cell angles	90.00, 91.10, 90.00

Refinement procedure

Resolution	30.298 - 1.750
R-factor	0.124
Rwork	0.122
R-free	0.16250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pew
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.ensemble_refinement: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.640	4.450	1.640
Rmerge	0.096	0.037	0.448
Total number of observations	538788
Number of reflections	136258
<I/σ(I)>	6.6
Completeness [%]	99.5	99.5	96.9
Redundancy	4	4.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	Protein Solution (20 mg/ml protein, 0.05 M NaCl, and 0.010 M MOPS pH 7) mixed in a 1:1 ratio with the Well Solution (20% PEG 3350, 200mM NaC2H302, and 100mM BTP pH 6.0). Cryoprotected with 20% PEG 3350, 200mM NaC2H302, 25mM laminaritetraose, 100mM BTP pH 6.0 and 15% ethylene glycol