8QZE

Heme-domain BM3 variant 21B3_F87V-A328F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	93
Detector technology	PIXEL
Collection date	2016-01-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	125.820, 127.200, 64.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.610 - 1.870
R-factor	0.1722
Rwork	0.170
R-free	0.20371
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.709
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	137.000	137.000	1.920
High resolution limit [Å]	1.870	8.360	1.870
Rmerge	0.075	0.029	1.308
Rmeas	0.089	0.034	1.558
Number of reflections	164294	1854	12119
<I/σ(I)>	9.09
Completeness [%]	99.4
Redundancy	8.9
CC(1/2)	0.998	0.998	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M ammonium tartrate, 20% PEG 3350