Data quality metrics extracted from 4pwu.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": "56c09e202c2ca69e6d07c6254cba6e80",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 61.77,
    "b": 74.38,
    "c": 74.20,
    "alpha": 90.00,
    "beta": 99.26,
    "gamma": 90.00
  },
  "wavelengths": [0.97934,0.97959,0.91837,0.97898],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.573,2.45],
    "number_observations_unique": 12229,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 15.840
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 7.56
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.510,2.450],
      "number_observations": 6857,
      "number_observations_unique": 894,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.409
        },
        {
          "type": "I/SigI",
          "value": 1.84
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.67
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.510],
      "number_observations": 6618,
      "number_observations_unique": 870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.292
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.580],
      "number_observations": 6645,
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.949
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.660],
      "number_observations": 6298,
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.583
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.740],
      "number_observations": 6176,
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.830],
      "number_observations": 5722,
      "number_observations_unique": 756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.930],
      "number_observations": 5785,
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.040],
      "number_observations": 5258,
      "number_observations_unique": 700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.160],
      "number_observations": 5330,
      "number_observations_unique": 699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 13.5
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.300],
      "number_observations": 5135,
      "number_observations_unique": 677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 18.0
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.460],
      "number_observations": 4767,
      "number_observations_unique": 622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 23.3
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.650],
      "number_observations": 4606,
      "number_observations_unique": 608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 25.0
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.870],
      "number_observations": 4193,
      "number_observations_unique": 559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 30.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.140],
      "number_observations": 3946,
      "number_observations_unique": 531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 35.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.470],
      "number_observations": 3595,
      "number_observations_unique": 479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 36.5
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [5.480,4.900],
      "number_observations": 3304,
      "number_observations_unique": 443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.330,5.480],
      "number_observations": 2837,
      "number_observations_unique": 382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 33.3
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.330],
      "number_observations": 2512,
      "number_observations_unique": 338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 40.9
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [10.960,7.750],
      "number_observations": 1861,
      "number_observations_unique": 254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 45.0
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [37.570,10.960],
      "number_observations": 967,
      "number_observations_unique": 145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 42.2
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    }
  ]

}
  

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


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