7LOA

T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.95386
Spacegroup name	P 32 2 1
Unit cell lengths	60.057, 60.057, 96.276
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.010 - 1.070
R-factor	0.2124
Rwork	0.212
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w57
RMSD bond length	0.005
RMSD bond angle	0.749
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.011	52.011	1.090
High resolution limit [Å]	1.070	5.860	1.070
Rmerge	0.053	0.023	2.732
Rmeas	0.055	0.023	2.851
Rpim	0.013	0.005	0.793
Number of reflections	88670	647	4193
<I/σ(I)>	23.4
Completeness [%]	99.5	99.9	96.5
Redundancy	18.7	17.6	12.3
CC(1/2)	1.000	1.000	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	294	Isopropanol, PEG 4000, Tris-Cl pH 8.0, Beta-mercaptoethanol, 2-hyrdoxyethyl disulfide