4WWF

High-resolution structure of two Ni-bound forms of the M123C mutant of C. metallidurans CnrXs

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98027
Spacegroup name	C 2 2 21
Unit cell lengths	43.910, 47.520, 193.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.790 - 1.100
R-factor	0.1164
Rwork	0.115
R-free	0.14480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.768
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000		1.160
High resolution limit [Å]	1.100	23.000	1.100
Rmerge	0.083	0.042	0.586
Rmeas	0.090	0.058	0.689
Total number of observations	937411
Number of reflections	156029	13	22487
<I/σ(I)>	16.03	9.22	3.51
Completeness [%]	98.1	72.2	95.6
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG 3350, HEPES, ammonium sulfate