7ZCZ

Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with bound inhibitor 1-(4-chlorophenyl)methanamine

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	86.659, 103.628, 86.864
Unit cell angles	90.00, 117.45, 90.00

Refinement procedure

Resolution	43.425 - 2.450
Rwork	0.176
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ilq
RMSD bond length	0.011
RMSD bond angle	1.830
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.040	2.530
High resolution limit [Å]	2.450	2.450
Rmerge	0.045	0.521
Rmeas	0.062	0.712
Rpim	0.043	0.482
Number of reflections	49863	49863
<I/σ(I)>	12.2
Completeness [%]	99.1
Redundancy	3.4	3.3
CC(1/2)	0.999	0.797

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