3NPM

Crystal Structure of the C47A/A241C disulfide-linked C6 Aspartate Transcarbamoylase enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-27
Detector	ADSC QUANTUM 315
Spacegroup name	P 43 3 2
Unit cell lengths	141.780, 141.780, 141.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.750 - 2.100
R-factor	0.178
Rwork	0.177
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d09
RMSD bond length	0.006
RMSD bond angle	0.916
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.077	0.541
Number of reflections	28904
<I/σ(I)>	8.9	8.3
Completeness [%]	99.9	99.9
Redundancy	22.8	43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	10 mg/mL of C47A/A241C c6 in 100 mM tris-acetate pH 8.3, in a 1:1 ratio (v/v), with reservoir. Crystallization buffer consisted of 40% PEG 1000, 100 mM NH4H2PO4, and 100 mM HEPES, VAPOR DIFFUSION, HANGING DROP, temperature 293K