Data quality metrics extracted from 3gwq.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": "3f02aa193a813ec1ce2f72a7c7a09032",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 113.637,
    "b": 113.637,
    "c": 145.920,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.881,2.00],
    "number_observations_unique": 64237,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 11.1
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.05,2.00],
      "number_observations": 23244,
      "number_observations_unique": 4742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.695
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.05],
      "number_observations": 22712,
      "number_observations_unique": 4640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.548
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.17,2.11],
      "number_observations": 21916,
      "number_observations_unique": 4482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.17],
      "number_observations": 21429,
      "number_observations_unique": 4384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.24],
      "number_observations": 20814,
      "number_observations_unique": 4249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.31],
      "number_observations": 20092,
      "number_observations_unique": 4096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.39],
      "number_observations": 19432,
      "number_observations_unique": 3966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.48],
      "number_observations": 18822,
      "number_observations_unique": 3822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.58],
      "number_observations": 18001,
      "number_observations_unique": 3659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.70],
      "number_observations": 17278,
      "number_observations_unique": 3519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.83],
      "number_observations": 16424,
      "number_observations_unique": 3329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [3.16,2.98],
      "number_observations": 15503,
      "number_observations_unique": 3139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 15.2
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.16],
      "number_observations": 14504,
      "number_observations_unique": 2946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 18.6
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.38],
      "number_observations": 13512,
      "number_observations_unique": 2745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 23.0
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.65],
      "number_observations": 12379,
      "number_observations_unique": 2510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 25.6
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [4.47,4.00],
      "number_observations": 11294,
      "number_observations_unique": 2269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 28.6
        },
        {
          "type": "Completeness",
          "value": 96.60
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [5.16,4.47],
      "number_observations": 10020,
      "number_observations_unique": 2008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 30.7
        },
        {
          "type": "Completeness",
          "value": 95.80
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [6.32,5.16],
      "number_observations": 8436,
      "number_observations_unique": 1683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 30.0
        },
        {
          "type": "Completeness",
          "value": 94.50
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [8.94,6.32],
      "number_observations": 6443,
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 32.1
        },
        {
          "type": "Completeness",
          "value": 92.70
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [29.89,8.94],
      "number_observations": 3444,
      "number_observations_unique": 742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 34.4
        },
        {
          "type": "Completeness",
          "value": 88.50
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    }
  ]

}
  

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


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