6ZGQ

AceL NrdHF class 3 split intein GSH linked splice inactive variant - C124A, N146A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.5498
Spacegroup name	P 1
Unit cell lengths	41.504, 45.060, 46.281
Unit cell angles	65.45, 77.51, 69.35

Refinement procedure

Resolution	41.960 - 1.900
R-factor	0.2272
Rwork	0.226
R-free	0.25310
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.410
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.960	41.960	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.090	0.059	0.411
Rmeas	0.107	0.071	0.490
Rpim	0.058	0.039	0.262
Total number of observations	72086	601	4422
Number of reflections	20988	193	1275
<I/σ(I)>	7.1	16.3	2
Completeness [%]	93.6	95.5	89.1
Redundancy	3.4	3.1	3.5
CC(1/2)	0.993	0.994	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		305	PEG3350 25 %, Glycerol 20 %, 0.1 M MIB