3L0B

Crystal structure of SCP1 phosphatase D206A mutant phosphoryl-intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-24
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	124.666, 78.187, 62.585
Unit cell angles	90.00, 112.34, 90.00

Refinement procedure

Resolution	64.680 - 2.350
R-factor	0.19299
Rwork	0.190
R-free	0.24947
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ghq
RMSD bond length	0.022
RMSD bond angle	1.982
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.700	2.430
High resolution limit [Å]	2.350	2.350
Number of reflections	21278
<I/σ(I)>	16	2.6
Completeness [%]	91.4	59.1
Redundancy	4.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.5M AMMONIUM SULFATE, 0.2M LITHIUM SULFATE, 100MM HEPES, PH 7.0. CRYSTAL TRANSFERRED TO 100MM SODIUM CITRATE, PH 5.5, 30% PEG8000, 20MM PNPP, and 10mM Magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 298K