6NM8

IgV-V76T BMS compound 105

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0003
Spacegroup name	P 2 21 21
Unit cell lengths	33.455, 54.604, 141.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.263 - 2.792
R-factor	0.1999
Rwork	0.195
R-free	0.30410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6np9
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.792	7.590	2.800
Rmerge	0.120	0.071	0.592
Rmeas	0.126	0.074	0.617
Rpim	0.036	0.021	0.172
Number of reflections	6839	372	322
<I/σ(I)>	6.4
Completeness [%]	99.3	90.3	100
Redundancy	11.7	9.9	12.6
CC(1/2)		0.998	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	29% PEG 4000, 0.28 M NaCl, 0.01 M Tris