6ZY0

Catabolic reductive dehalogenase NpRdhA, N-terminally tagged, K488Q variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-11
Detector	DECTRIS PILATUS3 R CdTe 300K
Wavelength(s)	0.92
Spacegroup name	C 1 2 1
Unit cell lengths	176.346, 169.569, 107.799
Unit cell angles	90.00, 98.33, 90.00

Refinement procedure

Resolution	106.660 - 2.130
R-factor	0.1874
Rwork	0.185
R-free	0.22230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6zxu
RMSD bond length	0.005
RMSD bond angle	1.321
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.660	2.440
High resolution limit [Å]	2.130	2.130
Rmeas	0.196	1.238
Number of reflections	84101	4206
<I/σ(I)>	8.2	1.8
Completeness [%]	94.5	74.6
Redundancy	7
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Bis-Tris propane (pH 8.5), 0.2 M sodium nitrate and 20% w/v PEG3350