5NKN

Crystal structure of an Anticalin-colchicine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-29
Detector	RAYONIX MX-225
Wavelength(s)	0.89429
Spacegroup name	P 41 2 2
Unit cell lengths	46.680, 46.680, 136.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.680 - 2.200
R-factor	0.201
Rwork	0.197
R-free	0.26610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dtq
RMSD bond length	0.011
RMSD bond angle	1.634
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.680	46.680	2.320
High resolution limit [Å]	1.811	6.960	2.200
Rmerge		0.029	0.410
Rmeas	0.099	0.031	0.433
Rpim	0.030	0.010	0.136
Total number of observations	85451
Number of reflections	8323
<I/σ(I)>	17	20.3	1.9
Completeness [%]	99.9	99.9	99.4
Redundancy	10.3	8.7	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	2.2 M (NH4)2SO4, 200 mM Li2SO4, 100 mM Tris/HCl