6B2F

Phosphotriesterase variant S5 + TS analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	84.660, 85.020, 87.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.562 - 1.775
R-factor	0.1974
Rwork	0.196
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cpc
RMSD bond length	0.014
RMSD bond angle	0.980
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.562
High resolution limit [Å]	1.770
Number of reflections	60736
<I/σ(I)>	6.9
Completeness [%]	98.2
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100 mM MES, 10% 2-methane-2,4-pentanediol, 4 molar equivalent HLN