5XG5

Crystal structure of Mitsuba-1 with bound NAcGal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	97
Detector technology	PIXEL
Collection date	2015-10-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	42.782, 38.677, 42.761
Unit cell angles	90.00, 97.56, 90.00

Refinement procedure

Resolution	42.410 - 1.540
R-factor	0.1521
Rwork	0.150
R-free	0.19730
RMSD bond length	0.022
RMSD bond angle	2.194
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.580
High resolution limit [Å]	1.540	4.210	1.550
Rmerge	0.063	0.045	0.215
Rmeas	0.075	0.053	0.272
Rpim	0.040	0.028	0.163
Number of reflections	19585
<I/σ(I)>	17.9
Completeness [%]	94.5	96.6	85.3
Redundancy	2.9	3.4	2.1
CC(1/2)		0.995	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 25 % PEG 6000