7TMD

Crystal structure of Ornithine carbamoyltransferase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 1 2 1
Unit cell lengths	95.093, 154.714, 150.557
Unit cell angles	90.00, 91.04, 90.00

Refinement procedure

Resolution	47.540 - 2.350
R-factor	0.1747
Rwork	0.171
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1duv
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4474)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.790	48.790	2.390
High resolution limit [Å]	2.350	12.660	2.350
Rmerge	0.118	0.054	0.544
Total number of observations	312992	2126	16505
Number of reflections	88612	600	4569
<I/σ(I)>	7.4	16.2	2.5
Completeness [%]	98.2	98.1	98.9
Redundancy	3.5	3.5	3.6
CC(1/2)	0.992	0.985	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus B10: 12% (v/v) Ethylene glycol: 6 % (w/v) PEG 8000, 0.1 M (Sodium HEPES: MOPS (acid)), 0.03M Sodium fluoride: 0.03M Sodium bromide: 0.03M Sodium iodide: KlpnC.00088.a.B1.PS38685 at 24.8 mg/mL, Tray: plate 12314 well B10 drop 1, Puck: PSL1108, Cryo: direct