6RS8

X-ray crystal structure of LsAA9B (transition metals soak)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.3499
Spacegroup name	P 21 21 21
Unit cell lengths	35.160, 72.580, 78.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.370 - 1.580
R-factor	0.11573
Rwork	0.113
R-free	0.17312
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eja
RMSD bond length	0.015
RMSD bond angle	1.828
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.620
High resolution limit [Å]	1.580	1.580
Rmeas	0.055	0.391
Number of reflections	27805	1501
<I/σ(I)>	28.46
Completeness [%]	92.4	72.4
Redundancy	8.6	2.84
CC(1/2)	0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.1M HEPES/MOPS pH 7.5 12.5 %(v/v) MPD (racemic) 12.5 %(w/v) PEG 1000 12.5 %(w/v) PEG 3350 0.02M of each of Na-formate, NH4-acetate, Na-citrate, Na/K-tartrate, Na-oxamate.