Data quality metrics extracted from 9b9l.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": "63be8ae1b49f126fa4dd3d9b7069facb",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 66.317,
    "b": 90.231,
    "c": 135.074,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.50],
    "number_observations_unique": 13291,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 5.1
      },
      {
        "type": "Completeness",
        "value": 92.1
      },
      {
        "type": "Redundancy",
        "value": 3.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.930
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.54,2.50],
      "number_observations_unique": 407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "R(meas)",
          "value": 0.562
        },
        {
          "type": "R(pim)",
          "value": 0.260
        },
        {
          "type": "Completeness",
          "value": 56.4
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.54],
      "number_observations_unique": 422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.500
        },
        {
          "type": "R(pim)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 61.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.59],
      "number_observations_unique": 530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.565
        },
        {
          "type": "R(meas)",
          "value": 0.643
        },
        {
          "type": "R(pim)",
          "value": 0.298
        },
        {
          "type": "Completeness",
          "value": 73.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.654
        },
        {
          "type": "R(pim)",
          "value": 0.307
        },
        {
          "type": "Completeness",
          "value": 80.5
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.69],
      "number_observations_unique": 606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.579
        },
        {
          "type": "R(meas)",
          "value": 0.659
        },
        {
          "type": "R(pim)",
          "value": 0.309
        },
        {
          "type": "Completeness",
          "value": 87.6
        },
        {
          "type": "Redundancy",
          "value": 3.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.842
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.75],
      "number_observations_unique": 684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "R(meas)",
          "value": 0.539
        },
        {
          "type": "R(pim)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 93.3
        },
        {
          "type": "Redundancy",
          "value": 3.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.82],
      "number_observations_unique": 673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.495
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 96.1
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.89],
      "number_observations_unique": 710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.444
        },
        {
          "type": "R(meas)",
          "value": 0.507
        },
        {
          "type": "R(pim)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.911
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.96],
      "number_observations_unique": 700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "R(pim)",
          "value": 0.193
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.05],
      "number_observations_unique": 719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.15],
      "number_observations_unique": 714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.26],
      "number_observations_unique": 716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.228
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.39],
      "number_observations_unique": 719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.55],
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.97,3.73],
      "number_observations_unique": 719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.97],
      "number_observations_unique": 718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.27],
      "number_observations_unique": 714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 4.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.70],
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.78,5.38],
      "number_observations_unique": 748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.78],
      "number_observations_unique": 775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 97.0
        },
        {
          "type": "Redundancy",
          "value": 3.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.590
High resolution limit [Å] 2.500 6.780 2.540
R(merge) 0.0730 0.0510 0.4420
R(meas) - 0.0590 0.5000
R(pim) - 0.0300 0.2290
CC(1/2) 0.930 0.996 0.930
Completeness [%] 92.1 97.0 61.3
Multiplicity 3.9 3.8 3.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.780 0.0510 0.0590 0.0300 0.996 97.0 3.8
6.780-5.380 0.0710 0.0810 0.0390 0.993 99.7 3.9
5.380-4.700 0.0860 0.0990 0.0470 0.991 98.5 3.9
4.700-4.270 0.0960 0.1110 0.0530 0.991 98.1 4.0
4.270-3.970 0.1130 0.1300 0.0620 0.984 99.6 3.9
3.970-3.730 0.1330 0.1510 0.0720 0.988 99.7 4.0
3.730-3.550 0.1520 0.1750 0.0850 0.989 98.8 3.9
3.550-3.390 0.1910 0.2170 0.1000 0.991 99.7 4.2
3.390-3.260 0.2010 0.2280 0.1060 0.989 100.0 4.2
3.260-3.150 0.2660 0.3010 0.1380 0.975 99.9 4.3
3.150-3.050 0.2830 0.3220 0.1510 0.974 100.0 4.1
3.050-2.960 0.3590 0.4090 0.1930 0.937 99.7 4.1
2.960-2.890 0.4440 0.5070 0.2400 0.911 99.2 4.1
2.890-2.820 0.4300 0.4950 0.2410 0.888 96.1 3.7
2.820-2.750 0.4720 0.5390 0.2540 0.900 93.3 3.8
2.750-2.690 0.5790 0.6590 0.3090 0.842 87.6 3.8
2.690-2.640 0.5730 0.6540 0.3070 0.918 80.5 3.7
2.640-2.590 0.5650 0.6430 0.2980 0.878 73.9 3.6
2.590-2.540 0.4420 0.5000 0.2290 0.930 61.3 3.7
2.540-2.500 0.4940 0.5620 0.2600 0.886 56.4 3.7