5HPC

Structure of XacCel5A crystallized in the space group P41212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.458
Spacegroup name	P 41 21 2
Unit cell lengths	123.725, 123.725, 59.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 2.600
R-factor	0.2097
Rwork	0.207
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w7u
RMSD bond length	0.008
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.970		2.760
High resolution limit [Å]	2.600	7.720	2.600
Rmerge	0.232	0.074	0.955
Number of reflections	14603
<I/σ(I)>	9.54	25.58	2.33
Completeness [%]	99.9	98.8	99.8
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350 0.2 M sodium sulfate