7RCD

Second stage reengineered variant of I-OnuI targeting human PD1 gene with activity enhancing substitutions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	108
Detector technology	PIXEL
Collection date	2019-08-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	41.614, 64.457, 169.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.478 - 2.448
R-factor	0.2396
Rwork	0.235
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qqy
RMSD bond length	0.003
RMSD bond angle	0.511
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.448	5.280	2.450
Rmerge	0.038	0.032	0.166
Rmeas	0.043	0.036	0.183
Rpim	0.018	0.016	0.077
Number of reflections	17555	1912	1683
<I/σ(I)>	23.3
Completeness [%]	99.8	99.6	100
Redundancy	5.7	5.3	5.5
CC(1/2)		0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100mM HEPES pH 7.0, 200mM ammonium sulfate, 25% PEG 3350