4LBZ

Identifying ligand binding hot spots in proteins using brominated fragments

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	146.440, 98.400, 39.680
Unit cell angles	90.00, 95.93, 90.00

Refinement procedure

Resolution	28.258 - 2.223
R-factor	0.1665
Rwork	0.164
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h9g
RMSD bond length	0.008
RMSD bond angle	1.143
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.4)
Refinement software	PHENIX (dev_1370)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.260	28.260	2.280
High resolution limit [Å]	2.220	9.940	2.220
Rmerge	0.119	0.029	0.629
Total number of observations		1100	7428
Number of reflections	27300
<I/σ(I)>	13.8	68.4	2.5
Completeness [%]	96.5	86.2	93
Redundancy	2	1.8	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	292	1.8M ammonium sulfate, 15% sucrose, 0.1M Tris-HCl, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 292K