5UUP

Human Bfl-1 covalently cross-linked to an electrophilic variant of a Bfl-1-specific selected peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-23
Detector	ADSC QUANTUM 315
Wavelength(s)	.97920
Spacegroup name	P 1 21 1
Unit cell lengths	43.395, 43.493, 47.068
Unit cell angles	90.00, 114.78, 90.00

Refinement procedure

Resolution	39.399 - 1.726
R-factor	0.1827
Rwork	0.180
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zeq
RMSD bond length	0.003
RMSD bond angle	0.484
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.760
High resolution limit [Å]	1.726	4.700	1.730
Rmerge	0.075	0.048	0.303
Rmeas	0.083	0.053	0.357
Rpim	0.035	0.023	0.185
Number of reflections	15904
<I/σ(I)>	6.2
Completeness [%]	94.2	99	51.5
Redundancy	5	5.5	2.6
CC(1/2)		0.996	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.8 M ammonium sulfate, 0.1 M MES pH 7.0