7A0U

LIGAND FREE TYPE II E. COLI ASPARAGINASE T12S/T89S DOUBLE MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.899998
Spacegroup name	C 1 2 1
Unit cell lengths	150.850, 61.860, 142.420
Unit cell angles	90.00, 117.94, 90.00

Refinement procedure

Resolution	125.825 - 2.260
R-factor	0.17478859218
Rwork	0.171
R-free	0.23989
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eca 1nns
RMSD bond length	0.013
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	125.830	125.830	2.320
High resolution limit [Å]	2.260	10.110	2.260
Rmerge	0.138	0.076	0.415
Rmeas	0.170	0.095	0.508
Total number of observations	151671
Number of reflections	53012	612	3977
<I/σ(I)>	5.64	11.11	2.35
Completeness [%]	96.8	91.3	98.9
Redundancy	2.861	2.768	2.906
CC(1/2)	0.981	0.989	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290.15	0.1 M HEPES, 10% PEG 8000, 8% ETHYLENE GLYCOL, PH 7.5