8CSO

Crystal Structure of Orotidine 5'-phosphate decarboxylase from Klebsiella pneumoniae in complex with Uridine-5'-monophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	61.710, 91.310, 127.730
Unit cell angles	100.94, 100.36, 91.11

Refinement procedure

Resolution	48.340 - 2.600
R-factor	0.1983
Rwork	0.197
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eix as per MoRDa
RMSD bond length	0.004
RMSD bond angle	0.698
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.072	0.026	0.632
Rmeas	0.084	0.030	0.731
Number of reflections	81130	868	5990
<I/σ(I)>	14.65	39.96	2.11
Completeness [%]	98.0	93.2	97.5
Redundancy	3.935	3.49	3.981
CC(1/2)	0.998	0.999	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	RigakuReagents JCSG Top96 screen, conditon D12: 1000mM sodium citrate tribasic, 100mM CHES/NaOH pH 9.5; KlpnC.01229.a.B1.PW39025 at 18mg/ml + 3m UMP; tray 322516 d12: cryo: 20% EG + 3mM UMP: puck dnf8-2.