8J4G

Crystal structure of 11JD mutant-I62N

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	86.605, 91.866, 117.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.490
R-factor	0.193
Rwork	0.190
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.997
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.490	5.380	2.500
Rmerge	0.148	0.074	1.049
Rmeas	0.155	0.077	1.093
Rpim	0.043	0.022	0.304
Number of reflections	33491	3567	3290
<I/σ(I)>	4.7
Completeness [%]	100.0	99.9	100
Redundancy	12.8	11.9	12.6
CC(1/2)	0.991	0.998	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		277.15	PEG3350, magnesium chloride hexahydrate