7ZGS

Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor 2-phenylethan-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	291
Detector technology	PIXEL
Collection date	2017-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	P 1 21 1
Unit cell lengths	86.850, 104.368, 87.048
Unit cell angles	90.00, 117.53, 90.00

Refinement procedure

Resolution	45.131 - 2.349
Rwork	0.217
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ilq
RMSD bond length	0.011
RMSD bond angle	1.832
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASES
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.131	2.410
High resolution limit [Å]	2.349	2.350
Rmerge	0.042	0.459
Rmeas	0.058	0.642
Rpim	0.040	0.448
Number of reflections	56561	4298
<I/σ(I)>	16.4
Completeness [%]	98.4
Redundancy	3.4	3.2
CC(1/2)	0.999	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	200mM NaCl, 15%(w/v)PEG3350, 100mM bis-tris propane, 2%(v/v)DMSO