Data quality metrics extracted from 3g20.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": "e7a0230e62cc43bca916f86de99a6615",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 26.12,
    "b": 36.83,
    "c": 61.27,
    "alpha": 106.94,
    "beta": 99.05,
    "gamma": 90.17
  },
  "wavelengths": [0.97945],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.01,1.78],
    "number_observations_unique": 39113,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "Completeness",
        "value": 94.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.82,1.78],
      "number_observations": 5289,
      "number_observations_unique": 2732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 88.80
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.82],
      "number_observations": 5745,
      "number_observations_unique": 2883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 94.50
        }
      ]
    },
    {
      "resolution_limits": [1.93,1.87],
      "number_observations": 5242,
      "number_observations_unique": 2634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 93.50
        }
      ]
    },
    {
      "resolution_limits": [1.99,1.93],
      "number_observations": 5456,
      "number_observations_unique": 2743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 95.00
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.99],
      "number_observations": 5206,
      "number_observations_unique": 2620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 94.30
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.05],
      "number_observations": 4922,
      "number_observations_unique": 2474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 94.90
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.13],
      "number_observations": 4771,
      "number_observations_unique": 2397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [2.30,2.21],
      "number_observations": 4738,
      "number_observations_unique": 2379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.30],
      "number_observations": 4434,
      "number_observations_unique": 2227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 94.50
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.40],
      "number_observations": 4205,
      "number_observations_unique": 2115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 94.90
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.51],
      "number_observations": 4194,
      "number_observations_unique": 2108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 95.40
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.65],
      "number_observations": 3799,
      "number_observations_unique": 1908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 13.8
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.81],
      "number_observations": 3582,
      "number_observations_unique": 1797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 18.1
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.01],
      "number_observations": 3400,
      "number_observations_unique": 1708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 21.4
        },
        {
          "type": "Completeness",
          "value": 95.10
        }
      ]
    },
    {
      "resolution_limits": [3.56,3.25],
      "number_observations": 2973,
      "number_observations_unique": 1493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 27.0
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    },
    {
      "resolution_limits": [3.98,3.56],
      "number_observations": 2753,
      "number_observations_unique": 1382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 32.2
        },
        {
          "type": "Completeness",
          "value": 94.00
        }
      ]
    },
    {
      "resolution_limits": [4.59,3.98],
      "number_observations": 2497,
      "number_observations_unique": 1256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 38.3
        },
        {
          "type": "Completeness",
          "value": 93.50
        }
      ]
    },
    {
      "resolution_limits": [5.62,4.59],
      "number_observations": 2023,
      "number_observations_unique": 1015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 94.20
        }
      ]
    },
    {
      "resolution_limits": [7.95,5.62],
      "number_observations": 1601,
      "number_observations_unique": 804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 36.7
        },
        {
          "type": "Completeness",
          "value": 94.10
        }
      ]
    },
    {
      "resolution_limits": [35.01,7.95],
      "number_observations": 869,
      "number_observations_unique": 438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 44.8
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    }
  ]

}
  

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


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