4X08

Structure of H128N/ECP mutant in complex with sulphate anions at 1.34 Angstroms.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	92.867, 51.104, 55.601
Unit cell angles	90.00, 111.09, 90.00

Refinement procedure

Resolution	41.370 - 1.340
R-factor	0.1855
Rwork	0.184
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a2o
RMSD bond length	0.007
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.370	1.390
High resolution limit [Å]	1.340	1.340
Rmerge	0.038	0.371
Number of reflections	54033
<I/σ(I)>	10.9	2.1
Completeness [%]	98.8	97.9
Redundancy	1.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	CRYSTALS GREW FROM A CRYSTALLISATION CONDITION BASED ON 0.2M LITHIUM SULPHATE, 0.1M TRIS BUFFER, pH8.5 AND 15% PEG4000