6SJ3

Amidohydrolase, AHS with 3-HBA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9688
Spacegroup name	P 21 21 2
Unit cell lengths	99.294, 117.339, 83.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.180 - 1.170
R-factor	0.137
Rwork	0.136
R-free	0.15620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sj0
RMSD bond length	0.008
RMSD bond angle	1.498
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.340	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.105	1.131
Number of reflections	306139	16992
<I/σ(I)>	8.1	1.1
Completeness [%]	94.4	64.7
Redundancy	6.6	3.9
CC(1/2)	0.996	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M MgCl2, 0.1 M Bis-Tris pH 6.5 and 25% w/v polyethylene glycol 3,350