5HT8

Crystal structure of clostrillin double mutant (S17H,S19H) in complex with nickel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2015-01-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	I 4 2 2
Unit cell lengths	77.687, 77.687, 74.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.567 - 2.010
R-factor	0.202
Rwork	0.200
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iaj
RMSD bond length	0.007
RMSD bond angle	0.929
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.080
High resolution limit [Å]	2.010	4.320	2.010
Rmerge	0.125	0.065	0.449
Total number of observations	63993
Number of reflections	7877
<I/σ(I)>	15.5
Completeness [%]	99.9	100	98.8
Redundancy	8.1	8	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	2.0M Ammonium Sulfate, 0.1M Bis-Tris, 5mM NiCl2