4WWB

High-resolution structure of the Ni-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	32.401, 32.401, 195.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.110
R-factor	0.109
Rwork	0.108
R-free	0.12370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y39
RMSD bond length	0.013
RMSD bond angle	1.678
Data scaling software	SCALA (3.3.21)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.066	39.066	1.170
High resolution limit [Å]	1.107	3.500	1.110
Rmerge		0.053	0.333
Rmeas	0.103
Rpim	0.036	0.023	0.130
Total number of observations	358094	11732	47857
Number of reflections	42671
<I/σ(I)>	16.6	28.3	7.3
Completeness [%]	98.9	99.8	96.4
Redundancy	8.4	7.2	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG 3350, HEPES, sodium/potassium phosphate