9G98

Joint neutron and x-ray structure of alginate lyase PsAlg7C soaked with pentamannuronic acid

Replaces:  8RBN

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	293
Detector technology	SCINTILLATION
Collection date	2022-07-12
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 21 21 21
Unit cell lengths	42.089, 61.451, 91.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.570 - 2.150
R-factor	0.2371
Rwork	0.235
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.570	2.220	2.160
High resolution limit [Å]	2.150	2.150	2.100
Rmerge	0.220	0.270	0.660
Rpim	0.100	0.140	0.290
Number of reflections	12772	1181	1147
<I/σ(I)>	8.2	3.3	4
Completeness [%]	94.6
Redundancy	4.7
CC(1/2)	0.940	0.270	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG3350,0.1M Bis-Tris pH 5.5, 0.3M NaCl
2