1MJ7

Crystal Structure Of The Complex Of The Fab fragment of Esterolytic Antibody MS5-393 and A Transition-State Analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-26
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97800
Spacegroup name	C 1 2 1
Unit cell lengths	128.237, 40.531, 85.903
Unit cell angles	90.00, 109.72, 90.00

Refinement procedure

Resolution	10.000 - 2.250
Rwork	0.200
R-free	0.30300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mh5
RMSD bond length	0.009
RMSD bond angle	1.509
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.083	0.377
Number of reflections	17206
<I/σ(I)>	10.6	2.1
Completeness [%]	86.6	84.8
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5 *	290	PEG 3350, potassium thiocyanate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	30 (%(w/v))
2	1	reservoir		0.2 (M)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.5
4	1	reservoir	PEG3350	20 (%)
5	1	reservoir	potassium thiocyanate	0.2 (M)	pH7.0