6WJ0

Crystal structure of Fab 54-4H03

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	60.441, 80.069, 107.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.132 - 1.802
R-factor	0.1654
Rwork	0.163
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fqh
RMSD bond length	0.007
RMSD bond angle	1.002
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.870
High resolution limit [Å]	1.800	3.740	1.800
Rmerge	0.061	0.039	0.710
Rmeas	0.066	0.042	0.768
Rpim	0.023	0.014	0.287
Total number of observations	370933
Number of reflections	48821	5712	5325
<I/σ(I)>	8.8
Completeness [%]	100.0	99.9	100
Redundancy	7.6	7.7	7.1
CC(1/2)		0.999	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 8000, 0.2 M NaCl, and 0.1 M phosphate-citrate pH 4.2