Data quality metrics extracted from 4wsm.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": "f6473134a1df0b71971016d1ec98e2c4",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.5,
    "b": 449.9,
    "c": 618.7,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [200,3.300],
    "number_observations": 50295385,
    "number_observations_unique": 867119,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.537
      },
      {
        "type": "R(meas)",
        "value": 0.541
      },
      {
        "type": "I/SigI",
        "value": 9.100
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 58.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.400,3.300],
      "number_observations": 3908164,
      "number_observations_unique": 73835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 5.001
        },
        {
          "type": "R(meas)",
          "value": 5.049
        },
        {
          "type": "I/SigI",
          "value": 1.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.400],
      "number_observations": 3516177,
      "number_observations_unique": 65642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 4.280
        },
        {
          "type": "R(meas)",
          "value": 4.320
        },
        {
          "type": "I/SigI",
          "value": 1.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.500],
      "number_observations": 3115800,
      "number_observations_unique": 58565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.596
        },
        {
          "type": "R(meas)",
          "value": 3.631
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.600],
      "number_observations": 2760412,
      "number_observations_unique": 52434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.939
        },
        {
          "type": "R(meas)",
          "value": 2.967
        },
        {
          "type": "I/SigI",
          "value": 2.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.700],
      "number_observations": 2460513,
      "number_observations_unique": 47074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.466
        },
        {
          "type": "R(meas)",
          "value": 2.490
        },
        {
          "type": "I/SigI",
          "value": 3.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.800],
      "number_observations": 2155734,
      "number_observations_unique": 42371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.213
        },
        {
          "type": "R(meas)",
          "value": 2.235
        },
        {
          "type": "I/SigI",
          "value": 3.850
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.900],
      "number_observations": 1838340,
      "number_observations_unique": 38243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.853
        },
        {
          "type": "R(meas)",
          "value": 1.873
        },
        {
          "type": "I/SigI",
          "value": 4.360
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 13210126,
      "number_observations_unique": 237162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.048
        },
        {
          "type": "R(meas)",
          "value": 1.057
        },
        {
          "type": "I/SigI",
          "value": 7.660
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 6944552,
      "number_observations_unique": 105269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.597
        },
        {
          "type": "R(meas)",
          "value": 0.602
        },
        {
          "type": "I/SigI",
          "value": 13.710
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.500,6.000],
      "number_observations": 5145604,
      "number_observations_unique": 70922,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.432
        },
        {
          "type": "I/SigI",
          "value": 18.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,7.500],
      "number_observations": 3043326,
      "number_observations_unique": 43335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 26.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 1927092,
      "number_observations_unique": 28151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 36.340
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,20.000],
      "number_observations": 265218,
      "number_observations_unique": 3929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 43.980
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [100.000,50.000],
      "number_observations": 4254,
      "number_observations_unique": 176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 24.330
        },
        {
          "type": "Completeness",
          "value": 65.200
        }
      ]
    },
    {
      "resolution_limits": [200,100.000],
      "number_observations": 73,
      "number_observations_unique": 11,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 12.830
        },
        {
          "type": "Completeness",
          "value": 23.900
        }
      ]
    }
  ]

}
  

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


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