2QHE

Crystal structure of Ser49-PLA2 (ecarpholin S) from Echis carinatus sochureki snake venom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-03-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	34.231, 39.487, 68.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.192
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jia
RMSD bond length	0.005
RMSD bond angle	1.258
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.051	0.047	0.140
Number of reflections	6463
<I/σ(I)>	30.8
Completeness [%]	95.7	90.5	87.4
Redundancy	5	4.9	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.6	293	20% PEG3350, 20% iso-propanol, 0.1M sodium citrate pH5.6, EVAPORATION, temperature 293K