5LWX

Crystal structure of the H253D mutant of McoG from Aspergillus niger

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	2013-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.951
Spacegroup name	C 1 2 1
Unit cell lengths	200.273, 60.498, 53.744
Unit cell angles	90.00, 94.96, 90.00

Refinement procedure

Resolution	30.000 - 1.490
R-factor	0.17276
Rwork	0.172
R-free	0.19572
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5lm8
RMSD bond length	0.009
RMSD bond angle	1.307
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.240	29.247	1.580
High resolution limit [Å]	1.490	4.440	1.490
Rmerge	0.074	0.037	0.987
Number of reflections	101840
<I/σ(I)>	9.09	28.96	0.97
Completeness [%]	98.1	98.2	91.6
Redundancy	3.2
CC(1/2)	0.997	0.997	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	296	20% PEG 3350, 0.2 M NaCl, 0.1 M sodium citrate