2Q98

X-ray structure of a prolactin antagonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	77
Detector technology	CCD
Collection date	2006-02-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979989
Spacegroup name	I 4
Unit cell lengths	122.590, 122.590, 28.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.221
Rwork	0.211
R-free	0.30200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1F6F CHAIN A
RMSD bond length	0.012
RMSD bond angle	1.391
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.711	86.710	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.080	0.060	0.235
Total number of observations		484	2216
Number of reflections	6433
<I/σ(I)>	6.6	9.2	2.8
Completeness [%]	93.8	85.4	93.1
Redundancy	2.4	2.3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	100 mM Tris-HCl pH 8.5, 675 mM K2HPO4, 45 mM (NH4)2PO4, 50 mM LiSO4, 7.5 % glycerol, 8% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K