5DOU

Crystal Structure of Human Carbamoyl phosphate synthetase I (CPS1), ligand-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97947
Spacegroup name	P 1
Unit cell lengths	78.919, 98.558, 214.890
Unit cell angles	90.66, 98.65, 90.08

Refinement procedure

Resolution	40.000 - 2.600
R-factor	0.1967
Rwork	0.195
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dot
RMSD bond length	0.011
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	39.982	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.036	0.321
Rmeas	0.111
Rpim	0.076	0.033	0.318
Total number of observations	329157	11118	40514
Number of reflections	178654
<I/σ(I)>	7.9	15.7	3
Completeness [%]	90.7	90.7	84.9
Redundancy	1.8	2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	0.4 M MgCl2, 0.2 M ammonium tartrate