5UUY

Crystal structure of Dioclea lasiocarpa lectin (DLL) complexed with X-MAN

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	2016-10-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.47
Spacegroup name	I 2 2 2
Unit cell lengths	64.660, 85.980, 93.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.421 - 1.880
R-factor	0.2267
Rwork	0.225
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rs6
RMSD bond length	0.010
RMSD bond angle	0.967
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.421	53.140	1.980
High resolution limit [Å]	1.880	5.950	1.880
Rmerge	0.090	0.040	0.345
Rmeas	0.100	0.086	0.044
Rpim	0.041	0.034	0.018
Number of reflections	21274
<I/σ(I)>	9.1
Completeness [%]	98.8	99.9	97.2
Redundancy	5	6.1	3.1
CC(1/2)	0.994	0.998	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES buffer, 10% PEG 8000, 0.16 M calcium acetate