3M5C

Crystal structure of N-acetyl-L-ornithine transcarbamylase K302E mutant complexed with PALAO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2009-12-04
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	I 21 3
Unit cell lengths	129.288, 129.288, 129.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.320 - 1.850
Rwork	0.200
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m4j
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.052	0.025	0.553
Number of reflections	30622
<I/σ(I)>	19.8
Completeness [%]	99.7	99.9	95.1
Redundancy	12.7	13.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	Lithium sulfate, Bis-tris, PEG3350, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K