5DOT

Crystal Structure of Human Carbamoyl phosphate synthetase I (CPS1), apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.96112
Spacegroup name	P 1 21 1
Unit cell lengths	99.337, 133.482, 142.907
Unit cell angles	90.00, 102.51, 90.00

Refinement procedure

Resolution	43.950 - 2.400
R-factor	0.1662
Rwork	0.165
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jdb 2yvq
RMSD bond length	0.010
RMSD bond angle	1.293
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	139.516	44.494	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.079	0.342
Rmeas	0.135
Rpim	0.071	0.050	0.212
Total number of observations	475967	15114	59848
Number of reflections	136595
<I/σ(I)>	7.9	12.8	3.7
Completeness [%]	96.3	97.1	83.4
Redundancy	3.5	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	294	20% PEG3350, 0.2 M tri-sodium citrate