7EDQ

MIF complex to compound7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	67.581, 68.472, 86.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.147 - 1.266
R-factor	0.1702
Rwork	0.170
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mif
RMSD bond length	0.012
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.147	1.290
High resolution limit [Å]	1.266	1.270
Rmerge	0.057	1.435
Rmeas	0.059	0.528
Rpim	0.018	0.553
Number of reflections	107167	5219
<I/σ(I)>	18.3	1.2
Completeness [%]	100.0	99.9
Redundancy	10.5	8.1
CC(1/2)	1.000	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	2.0M Ammonium sulfate