5Z3J

Crystal Structure of Abrin A chain (Recombinant) in complex with Nicotinamide at 1.7 Angstroms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-02-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.660, 74.080, 82.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.656 - 1.700
R-factor	0.2009
Rwork	0.200
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1abr
RMSD bond length	0.003
RMSD bond angle	0.536
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.660	23.660	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.054	0.041	0.666
Rmeas	0.059	0.046	0.726
Rpim	0.023	0.020	0.283
Number of reflections	26038	233	1530
<I/σ(I)>	22.6
Completeness [%]	90.1	95.5	100
Redundancy	6.8	5.8	6.7
CC(1/2)	0.998	0.992	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	295.15	20% PEG 8000, 0.2M Magnesium Chloride, Tris pH 6.5