5V0F

Crystal structure of C-As lyase with mutation K105A and substrate Roxarsone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9999
Spacegroup name	P 43 21 2
Unit cell lengths	41.730, 41.730, 119.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.384 - 2.230
R-factor	0.1966
Rwork	0.193
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cb9
RMSD bond length	0.016
RMSD bond angle	1.735
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.770	2.350
High resolution limit [Å]	2.230	2.230
Rmerge	0.128	0.863
Rmeas	0.145	0.960
Rpim	0.054	0.349
Number of reflections	5438	782
<I/σ(I)>	9.5	2.5
Completeness [%]	97.6	98.8
Redundancy	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	294.2	15% PEG 4000, 0.1 M Sodium acetate (pH 4.5)