6V2C

Complex of mutant (K162M) of E. coli L-asparaginase II with L-Asp. Covalent acyl-enzyme intermediate and tetrahedral intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	73.698, 125.914, 130.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.690 - 2.000
R-factor	0.173
Rwork	0.171
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eca
RMSD bond length	0.019
RMSD bond angle	2.234
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.074	0.035	0.730
Rmeas	0.081	0.038	0.852
Rpim	0.033	0.015	0.427
Total number of observations	423463
Number of reflections	79835	4358	3810
<I/σ(I)>	12.3
Completeness [%]	97.3	99	94
Redundancy	5.3	6.3	3.3
CC(1/2)		0.998	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M sodium acetate, pH 5, 5 mM L-Asp, and 18-20% (w/v) PEG3350