Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3cye.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "1e6b2fabf83feb62bd3c81611f5b8c38",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 117.728,
    "b": 138.472,
    "c": 117.860,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00797],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.650],
    "number_observations_unique": 113144,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.093
      },
      {
        "type": "I/SigI",
        "value": 22.2
      },
      {
        "type": "Completeness",
        "value": 97.300
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.68,1.65],
      "number_observations_unique": 4405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.528
        },
        {
          "type": "Completeness",
          "value": 76.40
        },
        {
          "type": "Redundancy",
          "value": 2.80
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.68],
      "number_observations_unique": 4794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "Completeness",
          "value": 83.30
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.71],
      "number_observations_unique": 5162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "Completeness",
          "value": 89.70
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.74],
      "number_observations_unique": 5601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 96.70
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.78],
      "number_observations_unique": 5764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.82],
      "number_observations_unique": 5760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 5778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.90],
      "number_observations_unique": 5760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.96],
      "number_observations_unique": 5794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.01],
      "number_observations_unique": 5767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.08],
      "number_observations_unique": 5789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.15],
      "number_observations_unique": 5824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.24],
      "number_observations_unique": 5780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.34],
      "number_observations_unique": 5824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.62,2.46],
      "number_observations_unique": 5801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.62],
      "number_observations_unique": 5817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.82],
      "number_observations_unique": 5860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.11],
      "number_observations_unique": 5865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [4.48,3.55],
      "number_observations_unique": 5891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.48],
      "number_observations_unique": 6108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.20
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	4.480	1.680
R(merge)	0.0930	0.0490	0.4610
Completeness [%]	97.3	99.9	83.3
Multiplicity	4.2	4.2	3.0

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.480	0.0490	99.9	4.2
4.480	-	3.550	0.0530	99.9	4.3
3.550	-	3.110	0.0630	99.9	4.4
3.110	-	2.820	0.0740	100.0	4.4
2.820	-	2.620	0.0900	99.9	4.4
2.620	-	2.460	0.1060	100.0	4.4
2.460	-	2.340	0.1180	100.0	4.4
2.340	-	2.240	0.1300	100.0	4.4
2.240	-	2.150	0.1360	100.0	4.4
2.150	-	2.080	0.1450	100.0	4.4
2.080	-	2.010	0.1730	100.0	4.4
2.010	-	1.960	0.1980	100.0	4.4
1.960	-	1.900	0.2280	100.0	4.4
1.900	-	1.860	0.2730	100.0	4.4
1.860	-	1.820	0.3230	100.0	4.4
1.820	-	1.780	0.3660	100.0	4.4
1.780	-	1.740	0.4000	96.7	3.7
1.740	-	1.710	0.4420	89.7	3.3
1.710	-	1.680	0.4610	83.3	3.0
1.680	-	1.650	0.5280	76.4	2.8