7LJI

Structure of poly(aspartic acid) hydrolase PahZ2 with Gd+3 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11608
Spacegroup name	P 21 21 21
Unit cell lengths	48.670, 147.870, 197.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	98.570 - 1.850
R-factor	0.1457
Rwork	0.145
R-free	0.16180
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.209
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.570	1.920
High resolution limit [Å]	1.850	1.850
Number of reflections	244755	24036
<I/σ(I)>	23.23	2.53
Completeness [%]	94.5
Redundancy	2
CC(1/2)	0.999	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	15% PEG 3350, 0.1 M HEPES pH 6.5, and the silver bullets D4 (Hampton) cocktail (0.005M gadolinium(III) chloride hexahydrate, 0.005M samarium(III) chloride hexahydrate, 0.05M benzamidine hydrochloride, 0.25% w/v salicin, and 0.02M HEPES pH 6.8)