8DZ7

Hen lysozyme in orthorhombic space group at ambient temperature - diffuse scattering dataset

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	298
Detector technology	PIXEL
Collection date	2016-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	30.486, 56.401, 73.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.820 - 1.340
Rwork	0.118
R-free	0.13620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wtm
RMSD bond length	0.019
RMSD bond angle	2.096
Data reduction software	XDS (20200131)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.820	44.820	1.360
High resolution limit [Å]	1.340	7.320	1.340
Rmerge	0.039	0.059	0.238
Rmeas	0.041	0.062	0.295
Rpim	0.011	0.018	0.170
Number of reflections	28707	229	969
<I/σ(I)>	36	65.8	3.8
Completeness [%]	96.9	99.7	68.4
Redundancy	12.1	10.8	2.2
CC(1/2)	0.999	0.998	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	318	Reservoir contained 1.0-1.1 M NaCl, 0.1 M NaOAc pH 4.6. Drops of 30 microliters contained a 1:2 ratio of 90-100 mg/mL protein and reservoir solution.