8UP3

Structure of atypical asparaginase from Rhodospirillum rubrum (mutant Y21F)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	245.644, 63.185, 92.968
Unit cell angles	90.00, 103.42, 90.00

Refinement procedure

Resolution	39.400 - 1.760
R-factor	0.16498
Rwork	0.164
R-free	0.21599
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.741
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.080	0.036	0.994
Rmeas	0.092	0.041	1.145
Rpim	0.043	0.019	0.560
Total number of observations	546072
Number of reflections	132560	6733	6556
<I/σ(I)>	11.6
Completeness [%]	97.1	95.3	97
Redundancy	4.1	4.2	3.9
CC(1/2)	0.994	0.988	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 uL 18 mg/mL protein in 50 mM HEPES, pH 7, 150 mM sodium chloride + 0.2 uL reservoir (Molecular Dimensions Morpheus A2, pH 6.5)