9JG7

Artificial serine-dependent beta-lactamase, S2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-31
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	67.099, 92.031, 142.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.720 - 1.930
R-factor	0.1866
Rwork	0.184
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.119	0.061	1.487
Rmeas	0.123	0.064	1.541
Rpim	0.033	0.018	0.402
Total number of observations	1210150
Number of reflections	66971	4443	4126
<I/σ(I)>	7.6
Completeness [%]	99.9	99.1	100
Redundancy	14.5	12.7	14.7
CC(1/2)	0.997	0.998	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	30% (v/v) PEG 400, 200mM ammonium acetate, 100mM HEPES pH 7.5