1QE3

PNB ESTERASE

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	1998-04-12
Detector	ADSC QUANTUM
Spacegroup name	P 21 21 21
Unit cell lengths	67.241, 80.714, 99.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.500
R-factor	0.22
Rwork	0.220
R-free	0.24000
RMSD bond length	1.300
RMSD bond angle	0.005
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.086	0.460
Number of reflections	86234
<I/σ(I)>	21.5
Completeness [%]	98.0	90.5
Redundancy	4.1	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.25	291	28% PEG 4000, 150 LIS04,100MM TRIS, pH 8.25, VAPOR DIFFUSION, HANGING DROP, temperature 18K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	reservoir	PEG4000	28 (%)
3	1	reservoir	Tris	100 (mM)
4	1	reservoir		150 (mM)