7L32

Molybdopterin biosynthesis MoaE protein from Burkholderia ambifaria MC40-6

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	2020-07-30
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	111.680, 93.290, 65.250
Unit cell angles	90.00, 90.10, 90.00

Refinement procedure

Resolution	48.250 - 1.900
R-factor	0.1801
Rwork	0.179
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qie as per Morda
RMSD bond length	0.008
RMSD bond angle	0.847
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19RC4-4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.048	0.030	0.392
Rmeas	0.056	0.035	0.474
Number of reflections	52076	614	3372
<I/σ(I)>	16.26	33.77	3.04
Completeness [%]	98.8	97.9	87.4
Redundancy	3.672	3.393	2.991
CC(1/2)	0.999	0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Molecular Dimensions Morpheus screen, B5:10% w/v PEG 20 000, 20% v/v PEG MME 550 0.03 M of each sodium fluoride, sodium bromide, sodium iodide 0.1 M MOPS/HEPES-Na pH 7.5: BuamA.00098.a.B1.PS37913 at 49.6 mg/ml + 0.5% n-Octyl-??-D-glucopyranoside: cryo: direct: tray 317329b5, puck xxu3-9