7SJ6

T4 Lysozyme L99A/M102H with 1,2-Azaborine bound

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	2017-07-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.115830
Spacegroup name	P 1 21 1
Unit cell lengths	48.780, 75.840, 52.820
Unit cell angles	90.00, 93.22, 90.00

Refinement procedure

Resolution	52.740 - 1.720
R-factor	0.1703
Rwork	0.169
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	181l
RMSD bond length	0.004
RMSD bond angle	0.593
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.740	1.783
High resolution limit [Å]	1.720	1.721
Rmeas	0.064	0.644
Number of reflections	34602	1518
<I/σ(I)>	14.5	1.34
Completeness [%]	84.9	37.76
Redundancy	3.05	1.86
CC(1/2)	0.998	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	Crystals were grown from a 5 mg/ml solution of the protein by the hanging drop method at 4 oC over a well solution of 0.1 M sodium acetate, pH 4.5, 30% (w/v) PEG-6000, 0.3 M LiSO4, 3 % trimethylamine N-oxide, 50 mM 2-mercaptoethanol, 50 mM 2-hydroxyethyl disulfide.