9C0W

AzrC from Bacillus pacificus ROC1 bound to malachite green

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	47.133, 74.164, 135.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.780 - 2.350
R-factor	0.2276
Rwork	0.225
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.346
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.780	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.290	1.643
Rmeas	0.304	1.711
Rpim	0.088	0.476
Total number of observations	249608	24816
Number of reflections	20498	1960
<I/σ(I)>	9.2	2.4
Completeness [%]	99.9
Redundancy	12.2	12.7
CC(1/2)	0.992	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	0.1 M sodium acetate, 0.1 M bis-tris pH 5.5, 20% (w/v) PEG 10K