6LR1

Hexachlorobenzene Monooxygenase (HcbA1) from Nocardioides sp. strain PD653

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2018-12-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9790
Spacegroup name	C 2 2 21
Unit cell lengths	112.095, 139.310, 168.995
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.330 - 2.500
R-factor	0.2309
Rwork	0.228
R-free	0.29370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9n
RMSD bond length	0.016
RMSD bond angle	1.843
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.333	2.568
High resolution limit [Å]	2.500	2.503
Rmerge	0.152	0.530
Rmeas	0.128	0.577
Rpim	0.051	0.225
Number of reflections	42699	3190
<I/σ(I)>	14.6	3.6
Completeness [%]	98.2	94.74
Redundancy	6.1	6.1
CC(1/2)	0.992	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	0.1 M Bis-Tris (pH 5.5) and 1.8 M (NH4)2SO4