7M58

Crystal structure of N1, a member of cis-3-chloroacrylic acid dehalogenase (cis-CaaD) family

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	41.362, 87.822, 120.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.803 - 2.450
R-factor	0.2021
Rwork	0.195
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n4g
RMSD bond length	0.010
RMSD bond angle	1.247
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.446	6.650	2.450
Rmerge	0.127	0.064	0.649
Rmeas	0.144	0.070	0.753
Rpim	0.064	0.026	0.368
Number of reflections	15300	924	704
<I/σ(I)>	7.1
Completeness [%]	90.7	96.2	87
Redundancy	4.5	6.1	3.9
CC(1/2)		0.997	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100mM Tris buffer pH 7.0, 35% PEG 3350, 200mM Lithium Sulfate