5NBW

Crystal structure of the Fab fragment 22F12 in complex with 3-hydroxybenzo[a]pyrene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	58.150, 81.000, 186.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.100 - 2.400
R-factor	0.18268
Rwork	0.180
R-free	0.22795
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m1g
RMSD bond length	0.018
RMSD bond angle	1.885
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.100	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.119	0.604
Number of reflections	35232	5049
<I/σ(I)>	9.4	2.6
Completeness [%]	99.8	99.3
Redundancy	4.6	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	2.2 M Na-malonate