Data quality metrics extracted from 5llg.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": "e7d5b548be959c763aac96c25c570b7f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.116,
    "b": 41.129,
    "c": 71.824,
    "alpha": 90.00,
    "beta": 104.24,
    "gamma": 90.00
  },
  "wavelengths": [0.82661],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.821,1.120],
    "number_observations_unique": 83155,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 11.200
      },
      {
        "type": "Completeness",
        "value": 91.500
      },
      {
        "type": "Redundancy",
        "value": 6.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.180,1.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 67.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [1.250,1.180],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.340],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [1.590,1.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 6.300
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.590],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.770],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 10.300
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [3.550,2.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 10.100
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [40.821,3.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 8.900
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    }
  ]

}
  

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


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