4LBV

Identifying ligand binding hot spots in proteins using brominated fragments

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.900
Spacegroup name	C 1 2 1
Unit cell lengths	147.380, 98.610, 39.780
Unit cell angles	90.00, 95.97, 90.00

Refinement procedure

Resolution	28.081 - 2.030
R-factor	0.163
Rwork	0.162
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h9g
RMSD bond length	0.008
RMSD bond angle	1.170
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]	32.070	32.070	2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.073	0.026	0.533
Total number of observations		1307	9250
Number of reflections	37060
<I/σ(I)>	14.3	43.3	2.5
Completeness [%]	97.6	88.8	98
Redundancy	1.7	1.6	1.6

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