6XCK

Crystal structure of C-As lyase with mutation K105E

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	2016-08-31
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.250, 43.195, 119.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.204 - 1.620
R-factor	0.2164
Rwork	0.214
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v0f
RMSD bond length	0.007
RMSD bond angle	1.227
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	1.680
High resolution limit [Å]	1.620	1.620
Rmeas	0.065	0.556
Rpim	0.017	0.147
Number of reflections	28571	2845
<I/σ(I)>	36.3	5.4
Completeness [%]	99.5	100
Redundancy	24	13.8
CC(1/2)	0.991	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2 M Calcium acetate, 0.1 M Tris-HCl, 20% PEG 4000