4AB1

Recombinant Human Carboxylesterase 1 from whole Cabbage Loopers

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-17
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 63 2 2
Unit cell lengths	114.843, 114.843, 177.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.880 - 2.200
R-factor	0.18141
Rwork	0.178
R-free	0.23578
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hrq
RMSD bond length	0.020
RMSD bond angle	1.979
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.120	0.650
Number of reflections	35646
<I/σ(I)>	7.6
Completeness [%]	100.0	99.8
Redundancy	16.8	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		DROP WAS 45% PROTEIN SOLUTION (11MG/ML) OF 50 MM TRIS, PH7.6, 150 MM NACL, MIXED WITH 45% 2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 5.5, AND 10% 2 M NASCN.