4FC1

Ultra-high resolution neutron structure of crambin at room-temperature

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	LANSCE BEAMLINE PCS
Beamline	PCS
Temperature [K]	290
Detector technology	AREA DETECTOR
Collection date	2011-10-10
Detector	HE3 POSITION SENSITIVE DETECTOR
Wavelength(s)	0.7 - 6.0
Spacegroup name	P 1 21 1
Unit cell lengths	22.795, 18.826, 41.042
Unit cell angles	90.00, 90.89, 90.00

Refinement procedure

Resolution	10.000 - 1.100
R-factor	0.211
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	0.028
Data reduction software	d*TREK
Data scaling software	LAUENORM
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.180	1.160
High resolution limit [Å]	1.100	1.100
Rmerge	0.231	0.303
Number of reflections	11122
<I/σ(I)>	5.5	1.8
Completeness [%]	78.8	65.8
Redundancy	2.8	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			290	large crystals were obtained in 1mL crystallization drops containing 20-30mg/ml protein in 80% EtOH/H2O; the well solution was 60% EtOH/H2O; no mixing with well solution was done., VAPOR DIFFUSION, SITTING DROP, temperature 290K