4WWD

High-resolution structure of the Co-bound form of the Y135F 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	2013-05-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979725
Spacegroup name	P 41 21 2
Unit cell lengths	32.420, 32.420, 196.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.790 - 1.300
R-factor	0.1326
Rwork	0.130
R-free	0.17160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.457
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		1.180
High resolution limit [Å]	1.110	3.300	1.110
Rmerge	0.103	0.050	0.596
Rmeas	0.110	0.054	0.639
Total number of observations	618117
Number of reflections	78323	2956	12659
<I/σ(I)>	12.29	32.55	3.77
Completeness [%]	99.2	98.8	95.6
Redundancy	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG 3350, HEPES, NaH2P04/KH2PO4