9C4I

Centrolobium microchaete seed lectin (CML) complexed with Man1-3Man-OMe

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	C 1 2 1
Unit cell lengths	146.623, 41.981, 94.760
Unit cell angles	90.00, 102.72, 90.00

Refinement procedure

Resolution	43.420 - 1.300
R-factor	0.1733
Rwork	0.172
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.982
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.051	0.532
Rmeas	0.055	0.581
Rpim	0.021	0.228
Number of reflections	138969	19912
<I/σ(I)>	17.3	3.4
Completeness [%]	99.7	98.4
Redundancy	6.6	6.3
CC(1/2)	0.999	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	200 mM ammonium sulfate, 100 mM HEPES pH 7.5, 25% PEG 3350