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

Data quality metrics extracted from 3exe.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": "d2529ef95f9d9099bab0ccdb58c700e5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 103.572,
    "b": 129.617,
    "c": 124.303,
    "alpha": 90.00,
    "beta": 92.48,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.979],
    "number_observations_unique": 225065,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 13.345
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.03,1.979],
      "number_observations_unique": 11185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 4.80
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.03],
      "number_observations_unique": 11131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.544
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.07],
      "number_observations_unique": 11162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.11],
      "number_observations_unique": 11200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.15],
      "number_observations_unique": 11207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.20],
      "number_observations_unique": 11181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.25],
      "number_observations_unique": 11202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.31],
      "number_observations_unique": 11240,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.37],
      "number_observations_unique": 11238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.44],
      "number_observations_unique": 11251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.52],
      "number_observations_unique": 11280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.61],
      "number_observations_unique": 11222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.71],
      "number_observations_unique": 11307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.84],
      "number_observations_unique": 11279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [3.17,2.99],
      "number_observations_unique": 11278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [3.42,3.17],
      "number_observations_unique": 11294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.90
        }
      ]
    },
    {
      "resolution_limits": [3.76,3.42],
      "number_observations_unique": 11322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.80
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.76],
      "number_observations_unique": 11370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [5.43,4.31],
      "number_observations_unique": 11362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.43],
      "number_observations_unique": 11354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	1.979	5.430	2.030
R(merge)	0.1070	0.0420	0.5440
Completeness [%]	99.6	98.6	99.0
Multiplicity	4.9	5.0	4.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.430	0.0420	98.6	5.0
5.430	-	4.310	0.0450	99.9	4.4
4.310	-	3.760	0.0530	100.0	4.7
3.760	-	3.420	0.0610	100.0	4.8
3.420	-	3.170	0.0670	100.0	4.9
3.170	-	2.990	0.0800	99.9	4.9
2.990	-	2.840	0.0980	99.9	4.9
2.840	-	2.710	0.1070	99.8	4.9
2.710	-	2.610	0.1310	99.8	4.9
2.610	-	2.520	0.1550	99.7	4.9
2.520	-	2.440	0.1770	99.6	5.0
2.440	-	2.370	0.2040	99.7	5.0
2.370	-	2.310	0.2340	99.4	5.0
2.310	-	2.250	0.3140	99.5	5.0
2.250	-	2.200	0.3280	99.2	5.0
2.200	-	2.150	0.3330	99.4	5.0
2.150	-	2.110	0.3730	99.3	5.0
2.110	-	2.070	0.4330	99.3	4.9
2.070	-	2.030	0.5440	99.0	4.9
2.030	-	1.979	0.5510	99.0	4.8