7AOK

Crystal structure of CI2 mutant L49I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	120
Detector technology	PIXEL
Collection date	2019-06-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 6 2 2
Unit cell lengths	68.465, 68.465, 52.936
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.290 - 1.870
R-factor	0.2209
Rwork	0.220
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7a1h
RMSD bond length	0.020
RMSD bond angle	2.065
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.290	1.902
High resolution limit [Å]	1.870	1.870
Rpim	0.019	0.325
Number of reflections	6474	318
<I/σ(I)>	22.4	2.5
Completeness [%]	88.0	100
Redundancy	32.3	36.4
CC(1/2)	0.998	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0