4I7T

T4 Lysozyme L99A/M102H with 2-bromo-5-hydroxybenzaldehyde 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	2012-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 1 21 1
Unit cell lengths	48.060, 75.810, 52.710
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	47.989 - 1.550
R-factor	0.1757
Rwork	0.175
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e97
RMSD bond length	0.021
RMSD bond angle	1.941
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.989	47.989	1.630
High resolution limit [Å]	1.550	10.000	1.550
Rmerge	0.052	0.024	0.367
Number of reflections	52337	169	6987
<I/σ(I)>	14.85	38.4	3.07
Completeness [%]	95.7	76.5	92.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	0.1 M sodium acetate, pH 4.5, 30% (w/v) PEG-6000, 0.3 M LiSO4, 3% (w/v) TMAO, 50 mM 2-mercaptoethanol, 50 mM 2-hydroxyethyl disulfide, vapor diffusion, hanging drop, temperature 277K