9G99

Joint neutron and x-ray structure of apo alginate lyase PsAlg7C

Replaces:  8RBR

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	2021-06-01
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4
Spacegroup name	P 21 21 21
Unit cell lengths	41.577, 60.971, 91.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.850 - 2.150
R-factor	0.235
Rwork	0.232
R-free	0.30200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	18.185

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	13.850	2.230	1.860
High resolution limit [Å]	2.150	2.150	1.800
Rmerge	0.190	0.230	0.440
Rpim	0.110	0.140	0.140
Number of reflections	11082	1091	2168
<I/σ(I)>	5.29	3.48	6.08
Completeness [%]	84.4	85	98
Redundancy	3.2
CC(1/2)	0.900	0.450	0.940

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
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG3350,0.1M Bis-Tris pH 5.5, 0.3M NaCl