Data quality metrics extracted from 4pw1.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": "d9c6698f5a4750922081e52cbb4b7a35",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 72.101,
    "b": 72.101,
    "c": 214.255,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97959,0.97903],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 33887,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 14.500
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 5.900
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [2.150,2.100],
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      "number_observations_unique": 2425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
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      "number_observations_unique": 2370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
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      "number_observations_unique": 2329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
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      "number_observations_unique": 2272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
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      "number_observations_unique": 2223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.420],
      "number_observations": 12509,
      "number_observations_unique": 2119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.510],
      "number_observations": 11534,
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.600],
      "number_observations": 10588,
      "number_observations_unique": 1948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.710],
      "number_observations": 12048,
      "number_observations_unique": 1930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.830],
      "number_observations": 11385,
      "number_observations_unique": 1818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.970],
      "number_observations": 10786,
      "number_observations_unique": 1779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.130],
      "number_observations": 9890,
      "number_observations_unique": 1659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 9.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.320],
      "number_observations": 8205,
      "number_observations_unique": 1552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.550],
      "number_observations": 9587,
      "number_observations_unique": 1488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.830],
      "number_observations": 8311,
      "number_observations_unique": 1353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.200],
      "number_observations": 7354,
      "number_observations_unique": 1255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [5.420,4.700],
      "number_observations": 5713,
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [6.640,5.420],
      "number_observations": 5822,
      "number_observations_unique": 971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [9.390,6.640],
      "number_observations": 4142,
      "number_observations_unique": 771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [29.907,9.390],
      "number_observations": 2293,
      "number_observations_unique": 450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 10.5
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    }
  ]

}
  

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


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