7L2A

Molybdopterin cofactor biosynthesis protein E from Burkholderia multivorans ATCC 17616

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	P 21 21 21
Unit cell lengths	47.730, 72.660, 105.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.760 - 1.850
R-factor	0.191
Rwork	0.189
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2QIE as per MoRDa
RMSD bond length	0.008
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.042	0.032	0.407
Rmeas	0.045	0.035	0.465
Number of reflections	32130	422	2319
<I/σ(I)>	23.12	49.55	2.88
Completeness [%]	99.9	98.8	99.5
Redundancy	6.821	5.78	4.241
CC(1/2)	0.999	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Molecular Dimensions Morpheus screen, E3: 10% w/v PEG 4000, 20% v/v glycerol, 0.03 M of each diethyleneglycol, triethyleneglycol, tetraethyleneglycol, pentaethyleneglycol, 0.1 M MES/imidazole pH 6.5: BumuA.00098.a.B1.PS37859 at 41.7mg/ml + 0.5% beta-octyl-glucoside: cryo: direct: tray 317330e3, puck xxu3-3.