5TCA

Complement Factor D inhibited with JH3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	99.361, 143.654, 347.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.680 - 3.150
R-factor	0.227
Rwork	0.225
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bio
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.200
High resolution limit [Å]	3.150	8.540	3.150
Rmerge	0.118	0.038	0.347
Number of reflections	43493
<I/σ(I)>	6.9
Completeness [%]	99.7	99.9	94.2
Redundancy	14.9	13.3	14
CC(1/2)		0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris-HCl pH 8.5, 15% PEG 20000