8ID1

Crystal structure of N-Methyl-cis-4-hydroxy-L-proline dehydratase in Intestinibacter bartlettii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-11
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	P 42 21 2
Unit cell lengths	142.747, 142.747, 101.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.516 - 3.115
R-factor	0.2209
Rwork	0.211
R-free	0.30940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.361
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.470	3.280
High resolution limit [Å]	3.110	3.110
Rmerge	0.237	1.508
Rmeas	0.245	1.556
Rpim	0.059	0.381
Total number of observations	315129	44587
Number of reflections	19290	2763
<I/σ(I)>	13.3	2.6
Completeness [%]	100.0
Redundancy	16.3	16.1
CC(1/2)	0.998	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M sodium chloride, 0.1 M Bis-Tris, pH 6.5, 1.5 M ammonium sulfate, 50 mM cis-N-Methylhydroxy-L-proline