Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4hm5.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": "986fd3407dea0d589e54bf9b75e4aa77",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 139.982,
    "b": 139.982,
    "c": 208.209,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.04000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [16.000,1.500],
    "number_observations_unique": 110048,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 12.200
      },
      {
        "type": "Completeness",
        "value": 88.300
      },
      {
        "type": "Redundancy",
        "value": 5.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.550,1.500],
      "number_observations": 38618,
      "number_observations_unique": 11350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.516
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 3.390
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.550],
      "number_observations": 54629,
      "number_observations_unique": 11383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 4.780
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.620],
      "number_observations": 64448,
      "number_observations_unique": 11282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 5.690
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.690],
      "number_observations": 64870,
      "number_observations_unique": 11213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 90.500
        },
        {
          "type": "Redundancy",
          "value": 5.750
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.780],
      "number_observations": 65641,
      "number_observations_unique": 11144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 5.830
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.890],
      "number_observations": 66243,
      "number_observations_unique": 11013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 8.300
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 5.960
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.030],
      "number_observations": 67263,
      "number_observations_unique": 10933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 11.500
        },
        {
          "type": "Completeness",
          "value": 87.700
        },
        {
          "type": "Redundancy",
          "value": 6.090
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.240],
      "number_observations": 68913,
      "number_observations_unique": 10796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 14.700
        },
        {
          "type": "Completeness",
          "value": 86.500
        },
        {
          "type": "Redundancy",
          "value": 6.340
        }
      ]
    },
    {
      "resolution_limits": [3.220,2.560],
      "number_observations": 70210,
      "number_observations_unique": 10627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 21.400
        },
        {
          "type": "Completeness",
          "value": 84.700
        },
        {
          "type": "Redundancy",
          "value": 6.570
        }
      ]
    },
    {
      "resolution_limits": [16.000,3.220],
      "number_observations": 70767,
      "number_observations_unique": 10307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 38.200
        },
        {
          "type": "Completeness",
          "value": 80.600
        },
        {
          "type": "Redundancy",
          "value": 6.770
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	16.000	16.000	1.620
High resolution limit [Å]	1.500	3.220	1.550
R(merge)	0.0680	0.0320	0.4350
Completeness [%]	88.3	80.6	91.7
Multiplicity	5.7	6.8	4.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
16.000	-	3.220	0.0320	80.6	6.8
3.220	-	2.560	0.0500	84.7	6.6
2.560	-	2.240	0.0750	86.5	6.3
2.240	-	2.030	0.1040	87.7	7.1
2.030	-	1.890	0.1530	88.8	6.0
1.890	-	1.780	0.2280	89.7	5.8
1.780	-	1.690	0.3060	90.5	5.8
1.690	-	1.620	0.3720	91.2	5.7
1.620	-	1.550	0.4350	91.7	4.8
1.550	-	1.500	0.5160	91.9	3.4