1L7N

TRANSITION STATE ANALOGUE OF PHOSPHOSERINE PHOSPHATASE (ALUMINUM FLUORIDE COMPLEX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-25
Detector	ADSC QUANTUM 4
Wavelength(s)	0.95
Spacegroup name	P 21 21 2
Unit cell lengths	69.195, 70.576, 90.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.800
Rwork	0.191
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f5s
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	41968
<I/σ(I)>	16	3.3
Completeness [%]	99.0	98.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	22% PEG 200 MME, 0.2M SODIUM SULFATE, 0.1M ACETATE BUFFER, 5mM MgCl2, AlCl3, NaF, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 25K