5CP3

Crystal Structure of an Antigen-Binding Fragment of Monoclonal Antibody against Sulfonamides in Complex with Sulfathiazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	93
Detector technology	CCD
Collection date	2014-01-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979150
Spacegroup name	C 1 2 1
Unit cell lengths	126.624, 69.474, 62.009
Unit cell angles	90.00, 115.26, 90.00

Refinement procedure

Resolution	59.400 - 1.990
R-factor	0.2169
Rwork	0.214
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nld
RMSD bond length	0.017
RMSD bond angle	1.806
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.400	50.000	2.070
High resolution limit [Å]	1.990	4.310	2.000
Rmerge	0.143	0.077	0.465
Total number of observations	114705
Number of reflections	32133
<I/σ(I)>	6.5
Completeness [%]	95.8	83.5	99.8
Redundancy	3.6	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M ammonium phosphate dibasic, 20% PEG3350