5JWU

T4 Lysozyme L99A/M102Q with 1,2-Dihydro-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	CCD
Collection date	2015-06-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 32 2 1
Unit cell lengths	60.100, 60.100, 96.770
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.840 - 1.700
R-factor	0.2274
Rwork	0.226
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lgu
RMSD bond length	0.007
RMSD bond angle	1.002
Data reduction software	d*TREK (9.9.9.10L)
Data scaling software	d*TREK (9.9.9.10L)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.840	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.084	0.438
Number of reflections	22416
<I/σ(I)>	2.3
Completeness [%]	98.1	100
Redundancy	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	2.1 M sodium/potassium phosphate, pH 7.0, 50 mM 2-mercaptoethanol, 50 mM 2-hydroxyethyl disulfide