1D5I

UNLIGANDED GERMLINE PRECURSOR OF AN OXY-COPE CATALYTIC ANTIBODY

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]	200
Detector technology	CCD
Collection date	1998-02-16
Detector	ADSC QUANTUM 4
Spacegroup name	P 1 21 1
Unit cell lengths	53.170, 64.130, 75.950
Unit cell angles	90.00, 99.53, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.216
Rwork	0.216
R-free	0.26400 *
RMSD bond length	0.019 *
RMSD bond angle	2.070 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.040 *	0.140
Total number of observations	74105 *
Number of reflections	30863
<I/σ(I)>	23
Completeness [%]	90.3	90.5
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	75mM Hepes pH 7.0 9% PEG 4000 150 mM Ammonium Sulfate 20% 1,4 butanediol 100 mM Cadmium Chloride, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	cadmium chloride	80 (mM)
2	1	drop	TSA/I	2 (mM)
3	1	drop	HEPES	75 (mM)
4	1	reservoir	ammonium sulfate	250 (mM)
5	1	reservoir	1,4-butanediol	20 (%)
6	1	reservoir	PEG4000	9 (%)