8UP6

Structure of atypical asparaginase from Rhodospirillum rubrum (mutant K19A) in complex with L-Asp

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	2022-03-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	72.045, 77.327, 115.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.890 - 1.700
R-factor	0.182
Rwork	0.181
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.776
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.068	0.034	0.753
Rmeas	0.071	0.036	0.786
Rpim	0.020	0.011	0.222
Total number of observations	917685
Number of reflections	71088	3754	3496
<I/σ(I)>	9.2
Completeness [%]	99.6	97.9	99.8
Redundancy	12.9	11.3	11.9
CC(1/2)	1.000	0.998	0.947

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, 150 mM sodium chloride, 20 mM L-Asp + 0.2 uL reservoir (Molecular Dimensions Morpheus F9 + 20 mM L-Asp, pH 8.5)