7BSK

Crystal structure of human ME2 R67Q mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-01-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	117.848, 191.411, 58.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.480 - 2.550
R-factor	0.2287
Rwork	0.226
R-free	0.27780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1efl
RMSD bond length	0.004
RMSD bond angle	1.378
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.630
High resolution limit [Å]	2.540	5.460	2.540
Rmerge	0.071	0.022	0.708
Rmeas	0.080	0.025	0.793
Rpim	0.036	0.012	0.353
Total number of observations	213224
Number of reflections	44503	4434	4392
<I/σ(I)>	10.1
Completeness [%]	99.0	92.7	99.5
Redundancy	4.8	4.3	4.9
CC(1/2)		0.999	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	293	PEG20000 6.575% MPD(v/v) 5% MES (pH=6.5)