7OSK

Ignisphaera aggregans GH53 catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.873
Spacegroup name	P 21 21 2
Unit cell lengths	117.985, 65.304, 94.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 2.650
R-factor	0.2144
Rwork	0.212
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ur4
RMSD bond length	0.005
RMSD bond angle	0.969
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MrBUMP
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.410	2.810
High resolution limit [Å]	2.650	2.650
Rmeas	0.180	0.787
Number of reflections	39320	5940
<I/σ(I)>	5.58	1.43
Completeness [%]	95.2	89.1
Redundancy	1.8
CC(1/2)	0.970	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	4% w/v 1,6 Hexanediol, 20 mM Magnesium chloride, 0,1 M HEPES pH 7.5 and 22 % w/v Polyacrylic acid 5100 sodium salt