9GOJ

Crystal structure of HpeI from Rhodococcus rhodochrous GD02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-01
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	45.902, 57.270, 67.118
Unit cell angles	90.00, 99.59, 90.00

Refinement procedure

Resolution	66.180 - 1.803
Rwork	0.207
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.778
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.82))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.180	1.972
High resolution limit [Å]	1.803	1.803
Rmerge	0.164	1.312
Rpim	0.067	0.528
Number of reflections	14742	737
<I/σ(I)>	6.9	1.4
Completeness [%]	90.7	66
Redundancy	7	7.2
CC(1/2)	0.996	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 1500, 0.1 M PCTP (Sodium propionate, Sodium cacodylate trihydrate, Bis-Tris propane) pH 7.0