6XA0

Crystal structure of C-As lyase with mutation K105R with Ni(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-07
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.077, 43.167, 118.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.935 - 2.150
R-factor	0.1976
Rwork	0.194
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v0f
RMSD bond length	0.008
RMSD bond angle	1.193
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.073	0.435
Rmeas	0.076	0.452
Rpim	0.021	0.121
Number of reflections	12438	1194
<I/σ(I)>	40.5	8.3
Completeness [%]	99.8	100
Redundancy	13.6	13.9
CC(1/2)	0.987	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2 M Sodium acetate, 0.1 M Tris-HCl, 30% PEG 4000