7X81

The crystal structure of PloI4-C16M/D46A/I137V in complex with exo-2+2 adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	84.590, 175.920, 50.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.235 - 2.104
R-factor	0.1789
Rwork	0.177
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7x80
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.235	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.212	1.321
Number of reflections	22436	1081
<I/σ(I)>	10.3	2
Completeness [%]	99.9	100
Redundancy	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1.83 M Malonic acid, 0.25 M Ammonium citrate tribasic, 0.12 M Succinic acid, 0.3 M DL-Malic acid, 0.4 M Sodium acetate trihydrate, 0.5 M Sodium formate, 0.16 M Ammonium tartrate dibasic, pH 7.6