6CZI

Structure of a redesigned beta barrel, mFAP1, bound to DFHBI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-01-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	40.142, 47.930, 52.843
Unit cell angles	90.00, 91.49, 90.00

Refinement procedure

Resolution	31.560 - 2.300
R-factor	0.1846
Rwork	0.181
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.143
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.067	0.035	0.306
Rmeas	0.072	0.037	0.342
Rpim	0.027	0.014	0.148
Number of reflections	8905	483	366
<I/σ(I)>	7.3
Completeness [%]	98.2	99	85.1
Redundancy	6.9	7	4.6
CC(1/2)		0.999	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M MES pH 6.5, 12% PEG 20,000